4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C27H21F3N6OS — CID 51030714

IUPAC4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C27H21F3N6OS/c1-16-5-6-17(10-23(16)34-26-35-24(15-38-26)18-4-3-7-31-12-18)25(37)33-22-9-19(20-13-32-36(2)14-20)8-21(11-22)27(28,29)30/h3-15H,1-2H3,(H,33,37)(H,34,35)
InChIKeyXTWQOJKEOSZUSS-UHFFFAOYSA-N
MW534.57 g/mol
LogP6.93
Rot. Bonds6

About 4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 51030714) has the molecular formula C27H21F3N6OS and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID51030714
Molecular FormulaC27H21F3N6OS
Molecular Weight534.57 g/mol
Exact Mass534.14
IUPAC Name4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C27H21F3N6OS/c1-16-5-6-17(10-23(16)34-26-35-24(15-38-26)18-4-3-7-31-12-18)25(37)33-22-9-19(20-13-32-36(2)14-20)8-21(11-22)27(28,29)30/h3-15H,1-2H3,(H,33,37)(H,34,35)
InChIKeyXTWQOJKEOSZUSS-UHFFFAOYSA-N
XLogP6.93
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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5-Trifluoromethyl-1-[4-(3-trifluoromethyl-phenyl)-thiazol-2-yl]-1H-pyrazole-4-carboxylic acid (3-diethylamino-propyl)-amide
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N-(4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyridazin-4-ylamino)benzamide
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N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyridazin-4-ylamino)benzamide
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N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyridin-4-ylamino)benzamide
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3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 24936727
N-(5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)-phenyl)-4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-benzamide
CID 51030149
N-(5-(1H-imidazol-1-yl)-3-(trifluoromethyl)-phenyl)-4-methyl-3-(4-pyridin-3-yl-thiazol-2-ylamino)-benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 51030714) is 4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is XTWQOJKEOSZUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6OS/c1-16-5-6-17(10-23(16)34-26-35-24(15-38-26)18-4-3-7-31-12-18)25(37)33-22-9-19(20-13-32-36(2)14-20)8-21(11-22)27(28,29)30/h3-15H,1-2H3,(H,33,37)(H,34,35).
What are the key properties of 4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 534.57 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 51030714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).