N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide

C32H28ClF4N5O4 — CID 170380229

About N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide

N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide (PubChem CID 170380229) has the molecular formula C32H28ClF4N5O4 and a molecular weight of 658.05 g/mol. Its IUPAC name is N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
• PubChem CID: 170380229
• Molecular Formula: C32H28ClF4N5O4
• Molecular Weight: 658.05 g/mol
• Exact Mass: 657.18
• IUPAC Name: N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2cc(C3(C(N)=O)CC3)c(F)c(-c3ccc(F)c(Cl)c3F)n2)C2CC2)cc2cn(C3(F)CC3)nc12
• InChI: InChI=1S/C32H28ClF4N5O4/c1-46-21-11-15(10-16-13-42(41-26(16)21)31(37)8-9-31)28(43)39-14-32(45,17-2-3-17)22-12-19(30(6-7-30)29(38)44)25(36)27(40-22)18-4-5-20(34)23(33)24(18)35/h4-5,10-13,17,45H,2-3,6-9,14H2,1H3,(H2,38,44)(H,39,43)/t32-/m1/s1
• InChIKey: PZVZKMUKFQNDTI-JGCGQSQUSA-N
• XLogP: 5.14
• TPSA: 132.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.05
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?

The IUPAC name of N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide (CID 170380229) is N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?

The canonical SMILES for N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc(C3(C(N)=O)CC3)c(F)c(-c3ccc(F)c(Cl)c3F)n2)C2CC2)cc2cn(C3(F)CC3)nc12.

What is the InChIKey of N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?

The InChIKey is PZVZKMUKFQNDTI-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H28ClF4N5O4/c1-46-21-11-15(10-16-13-42(41-26(16)21)31(37)8-9-31)28(43)39-14-32(45,17-2-3-17)22-12-19(30(6-7-30)29(38)44)25(36)27(40-22)18-4-5-20(34)23(33)24(18)35/h4-5,10-13,17,45H,2-3,6-9,14H2,1H3,(H2,38,44)(H,39,43)/t32-/m1/s1.

What are the key properties of N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?

N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide has a molecular weight of 658.05 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 170380229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).