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

C28H25Cl3F7N5O2 — CID 175572614

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

2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[di(propan-2-yl)carbamoyl]pyridine-3-carboxamide (PubChem CID 175572614) has the molecular formula C28H25Cl3F7N5O2 and a molecular weight of 702.89 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[di(propan-2-yl)carbamoyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[di(propan-2-yl)carbamoyl]pyridine-3-carboxamide
• PubChem CID: 175572614
• Molecular Formula: C28H25Cl3F7N5O2
• Molecular Weight: 702.89 g/mol
• Exact Mass: 701.10
• IUPAC Name: 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[di(propan-2-yl)carbamoyl]pyridine-3-carboxamide
• SMILES: CC(C)N(C(=O)N(C(=O)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)c2)cnc1Cl)C1CC1)C(C)C
• InChI: InChI=1S/C28H25Cl3F7N5O2/c1-13(2)42(14(3)4)25(45)43(18-5-6-18)24(44)19-7-15(10-39-23(19)31)16-11-40-41(12-16)22-20(29)8-17(9-21(22)30)26(32,27(33,34)35)28(36,37)38/h7-14,18H,5-6H2,1-4H3
• InChIKey: VTWCMWYNUGWPTG-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.89
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[di(propan-2-yl)carbamoyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[di(propan-2-yl)carbamoyl]pyridine-3-carboxamide (CID 175572614) is 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[di(propan-2-yl)carbamoyl]pyridine-3-carboxamide.

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

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

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

The InChIKey is VTWCMWYNUGWPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3F7N5O2/c1-13(2)42(14(3)4)25(45)43(18-5-6-18)24(44)19-7-15(10-39-23(19)31)16-11-40-41(12-16)22-20(29)8-17(9-21(22)30)26(32,27(33,34)35)28(36,37)38/h7-14,18H,5-6H2,1-4H3.

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

2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[di(propan-2-yl)carbamoyl]pyridine-3-carboxamide has a molecular weight of 702.89 g/mol, XLogP of 9.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[di(propan-2-yl)carbamoyl]pyridine-3-carboxamide is sourced from PubChem (CID 175572614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).