N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

C34H29ClF4N4O3 — CID 170378276

About N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (PubChem CID 170378276) has the molecular formula C34H29ClF4N4O3 and a molecular weight of 653.08 g/mol. Its IUPAC name is N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
• PubChem CID: 170378276
• Molecular Formula: C34H29ClF4N4O3
• Molecular Weight: 653.08 g/mol
• Exact Mass: 652.19
• IUPAC Name: N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
• SMILES: COc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc(C(C)(C)F)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc2cn(C3CC3)nc12
• InChI: InChI=1S/C34H29ClF4N4O3/c1-33(2,39)23-14-28(41-31(29(23)38)22-13-24(35)26(37)15-25(22)36)34(45,20-7-5-4-6-8-20)17-40-32(44)18-11-19-16-43(21-9-10-21)42-30(19)27(12-18)46-3/h4-8,11-16,21,45H,9-10,17H2,1-3H3,(H,40,44)/t34-/m1/s1
• InChIKey: JBENMXUGNGNALA-UUWRZZSWSA-N
• XLogP: 7.38
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.08
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

The IUPAC name of N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (CID 170378276) is N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

The canonical SMILES for N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is COc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc(C(C)(C)F)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc2cn(C3CC3)nc12.

What is the InChIKey of N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

The InChIKey is JBENMXUGNGNALA-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H29ClF4N4O3/c1-33(2,39)23-14-28(41-31(29(23)38)22-13-24(35)26(37)15-25(22)36)34(45,20-7-5-4-6-8-20)17-40-32(44)18-11-19-16-43(21-9-10-21)42-30(19)27(12-18)46-3/h4-8,11-16,21,45H,9-10,17H2,1-3H3,(H,40,44)/t34-/m1/s1.

What are the key properties of N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide has a molecular weight of 653.08 g/mol, XLogP of 7.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 170378276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).