N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C141H109Cl3F17N29O16S4 — CID 157174000

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](CC(=O)c1cc(-c2cccnc2F)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.C[C@@H](CC(=O)c1cc(-c2cccnc2F)ncn1)c1cc(C2=Nc3ccc(C4(C)CC4)nc3C2)no1.C[C@@H](CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.C[C@H](CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.Cc1ccc(NC(=O)c2cnc(CCC(=O)c3cc(C#CCCO)ncn3)s2)cc1C(F)(F)F.O=C(CCc1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cc(C#CCCO)ncn1
InChIInChI=1S/C27H23FN6O2.C25H17F4N5O2.C23H18ClF3N4O3S.C23H19F3N4O3S.C22H17ClF3N5O3S.C21H15ClF3N5O3S/c1-15(10-23(35)22-11-18(30-14-31-22)16-4-3-9-29-26(16)28)24-13-21(34-36-24)20-12-19-17(32-20)5-6-25(33-19)27(2)7-8-27;1-13(7-22(35)20-10-19(31-12-32-20)16-3-2-6-30-24(16)26)18-11-23(36-34-18)21-9-14-8-15(25(27,28)29)4-5-17(14)33-21;1-13(8-19(33)18-10-14(29-12-30-18)4-2-3-7-32)22-28-11-20(35-22)21(34)31-15-5-6-17(24)16(9-15)23(25,26)27;1-14-5-6-16(10-17(14)23(24,25)26)30-22(33)20-12-27-21(34-20)8-7-19(32)18-11-15(28-13-29-18)4-2-3-9-31;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;22-14-9-26-18(8-13(14)21(23,24)25)30-20(33)17-10-27-19(34-17)5-4-16(32)15-7-12(28-11-29-15)3-1-2-6-31/h3-6,9,11,13-15H,7-8,10,12H2,1-2H3;2-6,8,10-13H,7,9H2,1H3;5-6,9-13,32H,3,7-8H2,1H3,(H,31,34);5-6,10-13,31H,3,7-9H2,1H3,(H,30,33);7-12,32H,3,5-6H2,1H3,(H,27,31,34);7-11,31H,2,4-6H2,(H,26,30,33)/t15-;2*13-;;12-;/m000.1./s1
InChIKeyANUJGMDOTMSVIO-URBVRGEUSA-N
MW3023.20 g/mol
LogP28.10
Rot. Bonds41

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 157174000) has the molecular formula C141H109Cl3F17N29O16S4 and a molecular weight of 3023.20 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID157174000
Molecular FormulaC141H109Cl3F17N29O16S4
Molecular Weight3023.20 g/mol
Exact Mass3019.63
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](CC(=O)c1cc(-c2cccnc2F)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.C[C@@H](CC(=O)c1cc(-c2cccnc2F)ncn1)c1cc(C2=Nc3ccc(C4(C)CC4)nc3C2)no1.C[C@@H](CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.C[C@H](CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.Cc1ccc(NC(=O)c2cnc(CCC(=O)c3cc(C#CCCO)ncn3)s2)cc1C(F)(F)F.O=C(CCc1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cc(C#CCCO)ncn1
InChIInChI=1S/C27H23FN6O2.C25H17F4N5O2.C23H18ClF3N4O3S.C23H19F3N4O3S.C22H17ClF3N5O3S.C21H15ClF3N5O3S/c1-15(10-23(35)22-11-18(30-14-31-22)16-4-3-9-29-26(16)28)24-13-21(34-36-24)20-12-19-17(32-20)5-6-25(33-19)27(2)7-8-27;1-13(7-22(35)20-10-19(31-12-32-20)16-3-2-6-30-24(16)26)18-11-23(36-34-18)21-9-14-8-15(25(27,28)29)4-5-17(14)33-21;1-13(8-19(33)18-10-14(29-12-30-18)4-2-3-7-32)22-28-11-20(35-22)21(34)31-15-5-6-17(24)16(9-15)23(25,26)27;1-14-5-6-16(10-17(14)23(24,25)26)30-22(33)20-12-27-21(34-20)8-7-19(32)18-11-15(28-13-29-18)4-2-3-9-31;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;22-14-9-26-18(8-13(14)21(23,24)25)30-20(33)17-10-27-19(34-17)5-4-16(32)15-7-12(28-11-29-15)3-1-2-6-31/h3-6,9,11,13-15H,7-8,10,12H2,1-2H3;2-6,8,10-13H,7,9H2,1H3;5-6,9-13,32H,3,7-8H2,1H3,(H,31,34);5-6,10-13,31H,3,7-9H2,1H3,(H,30,33);7-12,32H,3,5-6H2,1H3,(H,27,31,34);7-11,31H,2,4-6H2,(H,26,30,33)/t15-;2*13-;;12-;/m000.1./s1
InChIKeyANUJGMDOTMSVIO-URBVRGEUSA-N
XLogP28.10
TPSA647.21 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds41
Heavy Atoms210
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003023.20
LogP ≤ 528.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 157174000) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is C[C@@H](CC(=O)c1cc(-c2cccnc2F)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.C[C@@H](CC(=O)c1cc(-c2cccnc2F)ncn1)c1cc(C2=Nc3ccc(C4(C)CC4)nc3C2)no1.C[C@@H](CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.C[C@H](CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.Cc1ccc(NC(=O)c2cnc(CCC(=O)c3cc(C#CCCO)ncn3)s2)cc1C(F)(F)F.O=C(CCc1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cc(C#CCCO)ncn1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ANUJGMDOTMSVIO-URBVRGEUSA-N. The full InChI is InChI=1S/C27H23FN6O2.C25H17F4N5O2.C23H18ClF3N4O3S.C23H19F3N4O3S.C22H17ClF3N5O3S.C21H15ClF3N5O3S/c1-15(10-23(35)22-11-18(30-14-31-22)16-4-3-9-29-26(16)28)24-13-21(34-36-24)20-12-19-17(32-20)5-6-25(33-19)27(2)7-8-27;1-13(7-22(35)20-10-19(31-12-32-20)16-3-2-6-30-24(16)26)18-11-23(36-34-18)21-9-14-8-15(25(27,28)29)4-5-17(14)33-21;1-13(8-19(33)18-10-14(29-12-30-18)4-2-3-7-32)22-28-11-20(35-22)21(34)31-15-5-6-17(24)16(9-15)23(25,26)27;1-14-5-6-16(10-17(14)23(24,25)26)30-22(33)20-12-27-21(34-20)8-7-19(32)18-11-15(28-13-29-18)4-2-3-9-31;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;22-14-9-26-18(8-13(14)21(23,24)25)30-20(33)17-10-27-19(34-17)5-4-16(32)15-7-12(28-11-29-15)3-1-2-6-31/h3-6,9,11,13-15H,7-8,10,12H2,1-2H3;2-6,8,10-13H,7,9H2,1H3;5-6,9-13,32H,3,7-8H2,1H3,(H,31,34);5-6,10-13,31H,3,7-9H2,1H3,(H,30,33);7-12,32H,3,5-6H2,1H3,(H,27,31,34);7-11,31H,2,4-6H2,(H,26,30,33)/t15-;2*13-;;12-;/m000.1./s1.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 3023.20 g/mol, XLogP of 28.10, 41 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-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-[(2R)-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-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one;2-[3-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157174000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).