N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide

C21H13F6N5OS — CID 153159935

IUPACN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cnc(-c2ccccn2)s1
InChIInChI=1S/C21H13F6N5OS/c22-20(23,24)13-5-4-12(15(7-13)21(25,26)27)10-32-11-14(8-30-32)31-18(33)17-9-29-19(34-17)16-3-1-2-6-28-16/h1-9,11H,10H2,(H,31,33)
InChIKeyWCDSNQVDAYZZAG-UHFFFAOYSA-N
MW497.42 g/mol
LogP5.74
Rot. Bonds5

About N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide

N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 153159935) has the molecular formula C21H13F6N5OS and a molecular weight of 497.42 g/mol. Its IUPAC name is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
PubChem CID153159935
Molecular FormulaC21H13F6N5OS
Molecular Weight497.42 g/mol
Exact Mass497.07
IUPAC NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cnc(-c2ccccn2)s1
InChIInChI=1S/C21H13F6N5OS/c22-20(23,24)13-5-4-12(15(7-13)21(25,26)27)10-32-11-14(8-30-32)31-18(33)17-9-29-19(34-17)16-3-1-2-6-28-16/h1-9,11H,10H2,(H,31,33)
InChIKeyWCDSNQVDAYZZAG-UHFFFAOYSA-N
XLogP5.74
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 91809176
2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide
CID 118139251
5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 74983218
N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
CID 155560224
5-amino-2-(2,6-difluorophenyl)-N-(1-methyl-5-piperidin-4-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 58464798
5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58464877
5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 74983225
US9670157, 82 1-(2-Phenyl-thiazol-4-ylmethyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid 4-aminomethyl-benzylamide
CID 90280110
US9670157, 83 1-(2-Phenyl-thiazol-4-ylmethyl)-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid 4-aminomethyl-benzylamide
CID 90280225
N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392876
US10344025, Example 484
CID 118646579
US10344025, Example 481
CID 118646662

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide (CID 153159935) is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide is O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cnc(-c2ccccn2)s1.
What is the InChIKey of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is WCDSNQVDAYZZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N5OS/c22-20(23,24)13-5-4-12(15(7-13)21(25,26)27)10-32-11-14(8-30-32)31-18(33)17-9-29-19(34-17)16-3-1-2-6-28-16/h1-9,11H,10H2,(H,31,33).
What are the key properties of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide?
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 497.42 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 153159935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).