2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide

C20H13ClF7N7OS — CID 145352465

About 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide

2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide (PubChem CID 145352465) has the molecular formula C20H13ClF7N7OS and a molecular weight of 567.88 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide
• PubChem CID: 145352465
• Molecular Formula: C20H13ClF7N7OS
• Molecular Weight: 567.88 g/mol
• Exact Mass: 567.05
• IUPAC Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide
• SMILES: Cn1nc(C(F)(F)C(F)(F)F)c(SC(F)F)c1-n1cc(-c2cnc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1
• InChI: InChI=1S/C20H13ClF7N7OS/c1-34-16(12(37-17(22)23)13(33-34)19(24,25)20(26,27)28)35-7-10(6-31-35)9-4-11(14(21)30-5-9)15(36)32-18(8-29)2-3-18/h4-7,17H,2-3H2,1H3,(H,32,36)
• InChIKey: GWSRXQQGFRUABV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 101.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.88
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide (CID 145352465) is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide is Cn1nc(C(F)(F)C(F)(F)F)c(SC(F)F)c1-n1cc(-c2cnc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1.

What is the InChIKey of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide?

The InChIKey is GWSRXQQGFRUABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF7N7OS/c1-34-16(12(37-17(22)23)13(33-34)19(24,25)20(26,27)28)35-7-10(6-31-35)9-4-11(14(21)30-5-9)15(36)32-18(8-29)2-3-18/h4-7,17H,2-3H2,1H3,(H,32,36).

What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide?

2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide has a molecular weight of 567.88 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethylsulfanyl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 145352465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).