2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide

C26H20Cl3F7N4O — CID 171476085

About 2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide

2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide (PubChem CID 171476085) has the molecular formula C26H20Cl3F7N4O and a molecular weight of 643.82 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide
• PubChem CID: 171476085
• Molecular Formula: C26H20Cl3F7N4O
• Molecular Weight: 643.82 g/mol
• Exact Mass: 642.06
• IUPAC Name: 2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide
• SMILES: O=C(c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)c2)cnc1Cl)N(CCC1CC1)C1CC1
• InChI: InChI=1S/C26H20Cl3F7N4O/c27-19-8-16(24(30,25(31,32)33)26(34,35)36)9-20(28)21(19)40-12-15(11-38-40)14-7-18(22(29)37-10-14)23(41)39(17-3-4-17)6-5-13-1-2-13/h7-13,17H,1-6H2
• InChIKey: XVZMRRPFKIXOIB-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.82
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide (CID 171476085) is 2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide is O=C(c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)c2)cnc1Cl)N(CCC1CC1)C1CC1.

What is the InChIKey of 2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide?

The InChIKey is XVZMRRPFKIXOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3F7N4O/c27-19-8-16(24(30,25(31,32)33)26(34,35)36)9-20(28)21(19)40-12-15(11-38-40)14-7-18(22(29)37-10-14)23(41)39(17-3-4-17)6-5-13-1-2-13/h7-13,17H,1-6H2.

What are the key properties of 2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide?

2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide has a molecular weight of 643.82 g/mol, XLogP of 8.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-N-(2-cyclopropylethyl)-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 171476085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).