4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide

C21H14ClF2N7OS — CID 90383375

IUPAC4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
SMILESCn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)Nc1ccn2nc(-c3ccccc3)nc2c1
InChIInChI=1S/C21H14ClF2N7OS/c1-30-16(13(10-25-30)21-28-15(18(23)24)17(22)33-21)20(32)26-12-7-8-31-14(9-12)27-19(29-31)11-5-3-2-4-6-11/h2-10,18H,1H3,(H,26,32)
InChIKeyQSPGEMVNBWZQPL-UHFFFAOYSA-N
MW485.91 g/mol
LogP5.10
Rot. Bonds5

About 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide

4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide (PubChem CID 90383375) has the molecular formula C21H14ClF2N7OS and a molecular weight of 485.91 g/mol. Its IUPAC name is 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
PubChem CID90383375
Molecular FormulaC21H14ClF2N7OS
Molecular Weight485.91 g/mol
Exact Mass485.06
IUPAC Name4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
SMILESCn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)Nc1ccn2nc(-c3ccccc3)nc2c1
InChIInChI=1S/C21H14ClF2N7OS/c1-30-16(13(10-25-30)21-28-15(18(23)24)17(22)33-21)20(32)26-12-7-8-31-14(9-12)27-19(29-31)11-5-3-2-4-6-11/h2-10,18H,1H3,(H,26,32)
InChIKeyQSPGEMVNBWZQPL-UHFFFAOYSA-N
XLogP5.10
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.91
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide?
The IUPAC name of 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide (CID 90383375) is 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide?
The canonical SMILES for 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide is Cn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)Nc1ccn2nc(-c3ccccc3)nc2c1.
What is the InChIKey of 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide?
The InChIKey is QSPGEMVNBWZQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N7OS/c1-30-16(13(10-25-30)21-28-15(18(23)24)17(22)33-21)20(32)26-12-7-8-31-14(9-12)27-19(29-31)11-5-3-2-4-6-11/h2-10,18H,1H3,(H,26,32).
What are the key properties of 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide?
4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide has a molecular weight of 485.91 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 90383375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).