N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

C142H123ClF16N26O19S4 — CID 158004060

IUPACN-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
SMILESCC(CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2cc(C(C)(C)C)ncn2)s1.CC(CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)s1.C[C@@H](CC(=O)c1cc(C#CCCO)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.C[C@H](CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.Cc1ccc(NC(=O)c2cc([C@@H](C)CC(=O)c3cc(C#CCCO)ncn3)no2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cnc(C(C)CC(=O)c3cc(C#CCCO)ncn3)s2)cc1C(F)(F)F
InChIInChI=1S/C24H21F3N4O4.C24H21F3N4O3S.C24H19F3N4O3.C24H26N6O3S.C23H18ClF3N4O3S.C23H18F4N4O3S/c1-14-6-7-17(10-18(14)24(25,26)27)30-23(34)22-12-19(31-35-22)15(2)9-21(33)20-11-16(28-13-29-20)5-3-4-8-32;1-14-6-7-17(10-18(14)24(25,26)27)31-22(34)21-12-28-23(35-21)15(2)9-20(33)19-11-16(29-13-30-19)5-3-4-8-32;1-14(8-22(33)21-11-17(28-13-29-21)4-2-3-7-32)23-12-20(31-34-23)19-10-15-9-16(24(25,26)27)5-6-18(15)30-19;1-15(9-18(32)17-10-16(26-13-27-17)7-5-6-8-31)23-25-12-19(34-23)22(33)30-21-11-20(24(2,3)4)28-14-29-21;2*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/h6-7,10-13,15,32H,4,8-9H2,1-2H3,(H,30,34);6-7,10-13,15,32H,4,8-9H2,1-2H3,(H,31,34);5-6,9,11-14,32H,3,7-8,10H2,1H3;10-15,31H,6,8-9H2,1-4H3,(H,28,29,30,33);2*5-6,9-13,32H,3,7-8H2,1H3,(H,31,34)/t15-;;14-;;13-;/m0.0.1./s1
InChIKeyFEBOOSJNZGDUMP-IOBGPTTESA-N
MW2965.40 g/mol
LogP25.85
Rot. Bonds41

About N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (PubChem CID 158004060) has the molecular formula C142H123ClF16N26O19S4 and a molecular weight of 2965.40 g/mol. Its IUPAC name is N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.

Molecular Properties

Compound NameN-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
PubChem CID158004060
Molecular FormulaC142H123ClF16N26O19S4
Molecular Weight2965.40 g/mol
Exact Mass2962.78
IUPAC NameN-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
SMILESCC(CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2cc(C(C)(C)C)ncn2)s1.CC(CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)s1.C[C@@H](CC(=O)c1cc(C#CCCO)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.C[C@H](CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.Cc1ccc(NC(=O)c2cc([C@@H](C)CC(=O)c3cc(C#CCCO)ncn3)no2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cnc(C(C)CC(=O)c3cc(C#CCCO)ncn3)s2)cc1C(F)(F)F
InChIInChI=1S/C24H21F3N4O4.C24H21F3N4O3S.C24H19F3N4O3.C24H26N6O3S.C23H18ClF3N4O3S.C23H18F4N4O3S/c1-14-6-7-17(10-18(14)24(25,26)27)30-23(34)22-12-19(31-35-22)15(2)9-21(33)20-11-16(28-13-29-20)5-3-4-8-32;1-14-6-7-17(10-18(14)24(25,26)27)31-22(34)21-12-28-23(35-21)15(2)9-20(33)19-11-16(29-13-30-19)5-3-4-8-32;1-14(8-22(33)21-11-17(28-13-29-21)4-2-3-7-32)23-12-20(31-34-23)19-10-15-9-16(24(25,26)27)5-6-18(15)30-19;1-15(9-18(32)17-10-16(26-13-27-17)7-5-6-8-31)23-25-12-19(34-23)22(33)30-21-11-20(24(2,3)4)28-14-29-21;2*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/h6-7,10-13,15,32H,4,8-9H2,1-2H3,(H,30,34);6-7,10-13,15,32H,4,8-9H2,1-2H3,(H,31,34);5-6,9,11-14,32H,3,7-8,10H2,1H3;10-15,31H,6,8-9H2,1-4H3,(H,28,29,30,33);2*5-6,9-13,32H,3,7-8H2,1H3,(H,31,34)/t15-;;14-;;13-;/m0.0.1./s1
InChIKeyFEBOOSJNZGDUMP-IOBGPTTESA-N
XLogP25.85
TPSA665.74 Ų
H-Bond Donors11
H-Bond Acceptors44
Rotatable Bonds41
Heavy Atoms208
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002965.40
LogP ≤ 525.85
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
The IUPAC name of N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (CID 158004060) is N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.
What is the SMILES notation for N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
The canonical SMILES for N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is CC(CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2cc(C(C)(C)C)ncn2)s1.CC(CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)s1.C[C@@H](CC(=O)c1cc(C#CCCO)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.C[C@H](CC(=O)c1cc(C#CCCO)ncn1)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.Cc1ccc(NC(=O)c2cc([C@@H](C)CC(=O)c3cc(C#CCCO)ncn3)no2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cnc(C(C)CC(=O)c3cc(C#CCCO)ncn3)s2)cc1C(F)(F)F.
What is the InChIKey of N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
The InChIKey is FEBOOSJNZGDUMP-IOBGPTTESA-N. The full InChI is InChI=1S/C24H21F3N4O4.C24H21F3N4O3S.C24H19F3N4O3.C24H26N6O3S.C23H18ClF3N4O3S.C23H18F4N4O3S/c1-14-6-7-17(10-18(14)24(25,26)27)30-23(34)22-12-19(31-35-22)15(2)9-21(33)20-11-16(28-13-29-20)5-3-4-8-32;1-14-6-7-17(10-18(14)24(25,26)27)31-22(34)21-12-28-23(35-21)15(2)9-20(33)19-11-16(29-13-30-19)5-3-4-8-32;1-14(8-22(33)21-11-17(28-13-29-21)4-2-3-7-32)23-12-20(31-34-23)19-10-15-9-16(24(25,26)27)5-6-18(15)30-19;1-15(9-18(32)17-10-16(26-13-27-17)7-5-6-8-31)23-25-12-19(34-23)22(33)30-21-11-20(24(2,3)4)28-14-29-21;2*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/h6-7,10-13,15,32H,4,8-9H2,1-2H3,(H,30,34);6-7,10-13,15,32H,4,8-9H2,1-2H3,(H,31,34);5-6,9,11-14,32H,3,7-8,10H2,1H3;10-15,31H,6,8-9H2,1-4H3,(H,28,29,30,33);2*5-6,9-13,32H,3,7-8H2,1H3,(H,31,34)/t15-;;14-;;13-;/m0.0.1./s1.
What are the key properties of N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one has a molecular weight of 2965.40 g/mol, XLogP of 25.85, 41 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butylpyrimidin-4-yl)-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is sourced from PubChem (CID 158004060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).