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

C22H15Cl2F2N7O2S — CID 90383351

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

4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-N-[5-chloro-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 90383351) has the molecular formula C22H15Cl2F2N7O2S and a molecular weight of 550.38 g/mol. Its IUPAC name is 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-N-[5-chloro-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-N-[5-chloro-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
• PubChem CID: 90383351
• Molecular Formula: C22H15Cl2F2N7O2S
• Molecular Weight: 550.38 g/mol
• Exact Mass: 549.04
• IUPAC Name: 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-N-[5-chloro-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
• SMILES: COc1ccccc1-c1nc2cc(NC(=O)c3c(-c4nc(C(F)F)c(Cl)s4)cnn3C)cc(Cl)n2n1
• InChI: InChI=1S/C22H15Cl2F2N7O2S/c1-32-17(12(9-27-32)22-30-16(19(25)26)18(24)36-22)21(34)28-10-7-14(23)33-15(8-10)29-20(31-33)11-5-3-4-6-13(11)35-2/h3-9,19H,1-2H3,(H,28,34)
• InChIKey: IIZVTIALVZQFEJ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 99.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.38
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-N-[5-chloro-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide?

The IUPAC name of 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-N-[5-chloro-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide (CID 90383351) is 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-N-[5-chloro-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide.

What is the SMILES notation for 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-N-[5-chloro-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide?

The canonical SMILES for 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-N-[5-chloro-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide is COc1ccccc1-c1nc2cc(NC(=O)c3c(-c4nc(C(F)F)c(Cl)s4)cnn3C)cc(Cl)n2n1.

What is the InChIKey of 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-N-[5-chloro-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide?

The InChIKey is IIZVTIALVZQFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F2N7O2S/c1-32-17(12(9-27-32)22-30-16(19(25)26)18(24)36-22)21(34)28-10-7-14(23)33-15(8-10)29-20(31-33)11-5-3-4-6-13(11)35-2/h3-9,19H,1-2H3,(H,28,34).

What are the key properties of 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-N-[5-chloro-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide?

4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-N-[5-chloro-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 550.38 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-N-[5-chloro-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 90383351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).