2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide

C154H111Cl8F23N48O16S7 — CID 159078547

IUPAC2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide
SMILESCC(CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2ccc(F)cn2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2cccc(F)n2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2ccccn2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2ccncc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1ncnc(C#CCCO)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.O=C(CCc1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cc(Nc2nn[nH]n2)ncn1
InChIInChI=1S/2C23H16ClF4N7O2S.2C23H17ClF3N7O2S.C22H16Cl2F3N5O3S.C22H17ClF3N5O3S.C18H12ClF3N10O2S/c1-11(4-16(36)15-6-20(33-10-32-15)34-18-3-2-12(25)7-29-18)22-31-9-17(38-22)21(37)35-19-5-13(23(26,27)28)14(24)8-30-19;1-11(5-15(36)14-7-20(32-10-31-14)34-18-4-2-3-17(25)33-18)22-30-9-16(38-22)21(37)35-19-6-12(23(26,27)28)13(24)8-29-19;1-12(6-17(35)16-8-20(32-11-31-16)33-13-2-4-28-5-3-13)22-30-10-18(37-22)21(36)34-19-7-14(23(25,26)27)15(24)9-29-19;1-12(6-16(35)15-8-20(32-11-31-15)33-18-4-2-3-5-28-18)22-30-10-17(37-22)21(36)34-19-7-13(23(25,26)27)14(24)9-29-19;1-11(6-15(34)19-18(24)14(30-10-31-19)4-2-3-5-33)21-29-9-16(36-21)20(35)32-17-7-12(22(25,26)27)13(23)8-28-17;1-12(6-17(33)16-7-13(29-11-30-16)4-2-3-5-32)21-28-10-18(35-21)20(34)31-19-8-14(22(24,25)26)15(23)9-27-19;19-9-5-23-13(3-8(9)18(20,21)22)27-16(34)12-6-24-15(35-12)2-1-11(33)10-4-14(26-7-25-10)28-17-29-31-32-30-17/h2-3,5-11H,4H2,1H3,(H,30,35,37)(H,29,32,33,34);2-4,6-11H,5H2,1H3,(H,29,35,37)(H,31,32,33,34);2*2-5,7-12H,6H2,1H3,(H,29,34,36)(H,28,31,32,33);7-11,33H,3,5-6H2,1H3,(H,28,32,35);7-12,32H,3,5-6H2,1H3,(H,27,31,34);3-7H,1-2H2,(H,23,27,34)(H2,25,26,28,29,30,31,32)
InChIKeyKAOGSQDDUNUOOI-UHFFFAOYSA-N
MW3834.95 g/mol
LogP36.05
Rot. Bonds54

About 2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide

2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide (PubChem CID 159078547) has the molecular formula C154H111Cl8F23N48O16S7 and a molecular weight of 3834.95 g/mol. Its IUPAC name is 2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide
PubChem CID159078547
Molecular FormulaC154H111Cl8F23N48O16S7
Molecular Weight3834.95 g/mol
Exact Mass3828.45
IUPAC Name2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide
SMILESCC(CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2ccc(F)cn2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2cccc(F)n2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2ccccn2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2ccncc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1ncnc(C#CCCO)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.O=C(CCc1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cc(Nc2nn[nH]n2)ncn1
InChIInChI=1S/2C23H16ClF4N7O2S.2C23H17ClF3N7O2S.C22H16Cl2F3N5O3S.C22H17ClF3N5O3S.C18H12ClF3N10O2S/c1-11(4-16(36)15-6-20(33-10-32-15)34-18-3-2-12(25)7-29-18)22-31-9-17(38-22)21(37)35-19-5-13(23(26,27)28)14(24)8-30-19;1-11(5-15(36)14-7-20(32-10-31-14)34-18-4-2-3-17(25)33-18)22-30-9-16(38-22)21(37)35-19-6-12(23(26,27)28)13(24)8-29-19;1-12(6-17(35)16-8-20(32-11-31-16)33-13-2-4-28-5-3-13)22-30-10-18(37-22)21(36)34-19-7-14(23(25,26)27)15(24)9-29-19;1-12(6-16(35)15-8-20(32-11-31-15)33-18-4-2-3-5-28-18)22-30-10-17(37-22)21(36)34-19-7-13(23(25,26)27)14(24)9-29-19;1-11(6-15(34)19-18(24)14(30-10-31-19)4-2-3-5-33)21-29-9-16(36-21)20(35)32-17-7-12(22(25,26)27)13(23)8-28-17;1-12(6-17(33)16-7-13(29-11-30-16)4-2-3-5-32)21-28-10-18(35-21)20(34)31-19-8-14(22(24,25)26)15(23)9-27-19;19-9-5-23-13(3-8(9)18(20,21)22)27-16(34)12-6-24-15(35-12)2-1-11(33)10-4-14(26-7-25-10)28-17-29-31-32-30-17/h2-3,5-11H,4H2,1H3,(H,30,35,37)(H,29,32,33,34);2-4,6-11H,5H2,1H3,(H,29,35,37)(H,31,32,33,34);2*2-5,7-12H,6H2,1H3,(H,29,34,36)(H,28,31,32,33);7-11,33H,3,5-6H2,1H3,(H,28,32,35);7-12,32H,3,5-6H2,1H3,(H,27,31,34);3-7H,1-2H2,(H,23,27,34)(H2,25,26,28,29,30,31,32)
InChIKeyKAOGSQDDUNUOOI-UHFFFAOYSA-N
XLogP36.05
TPSA890.74 Ų
H-Bond Donors15
H-Bond Acceptors63
Rotatable Bonds54
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003834.95
LogP ≤ 536.05
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide (CID 159078547) is 2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2ccc(F)cn2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2cccc(F)n2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2ccccn2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(Nc2ccncc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1ncnc(C#CCCO)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.O=C(CCc1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cc(Nc2nn[nH]n2)ncn1.
What is the InChIKey of 2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide?
The InChIKey is KAOGSQDDUNUOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H16ClF4N7O2S.2C23H17ClF3N7O2S.C22H16Cl2F3N5O3S.C22H17ClF3N5O3S.C18H12ClF3N10O2S/c1-11(4-16(36)15-6-20(33-10-32-15)34-18-3-2-12(25)7-29-18)22-31-9-17(38-22)21(37)35-19-5-13(23(26,27)28)14(24)8-30-19;1-11(5-15(36)14-7-20(32-10-31-14)34-18-4-2-3-17(25)33-18)22-30-9-16(38-22)21(37)35-19-6-12(23(26,27)28)13(24)8-29-19;1-12(6-17(35)16-8-20(32-11-31-16)33-13-2-4-28-5-3-13)22-30-10-18(37-22)21(36)34-19-7-14(23(25,26)27)15(24)9-29-19;1-12(6-16(35)15-8-20(32-11-31-15)33-18-4-2-3-5-28-18)22-30-10-17(37-22)21(36)34-19-7-13(23(25,26)27)14(24)9-29-19;1-11(6-15(34)19-18(24)14(30-10-31-19)4-2-3-5-33)21-29-9-16(36-21)20(35)32-17-7-12(22(25,26)27)13(23)8-28-17;1-12(6-17(33)16-7-13(29-11-30-16)4-2-3-5-32)21-28-10-18(35-21)20(34)31-19-8-14(22(24,25)26)15(23)9-27-19;19-9-5-23-13(3-8(9)18(20,21)22)27-16(34)12-6-24-15(35-12)2-1-11(33)10-4-14(26-7-25-10)28-17-29-31-32-30-17/h2-3,5-11H,4H2,1H3,(H,30,35,37)(H,29,32,33,34);2-4,6-11H,5H2,1H3,(H,29,35,37)(H,31,32,33,34);2*2-5,7-12H,6H2,1H3,(H,29,34,36)(H,28,31,32,33);7-11,33H,3,5-6H2,1H3,(H,28,32,35);7-12,32H,3,5-6H2,1H3,(H,27,31,34);3-7H,1-2H2,(H,23,27,34)(H2,25,26,28,29,30,31,32).
What are the key properties of 2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide?
2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide has a molecular weight of 3834.95 g/mol, XLogP of 36.05, 54 rotatable bonds, 15 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[(6-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(pyridin-4-ylamino)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-[6-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]propyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159078547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).