N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

C34H30ClF3N4O4 — CID 170381226

About N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (PubChem CID 170381226) has the molecular formula C34H30ClF3N4O4 and a molecular weight of 651.09 g/mol. Its IUPAC name is N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
• PubChem CID: 170381226
• Molecular Formula: C34H30ClF3N4O4
• Molecular Weight: 651.09 g/mol
• Exact Mass: 650.19
• IUPAC Name: N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-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)O)c(F)c(-c3ccc(F)c(Cl)c3F)n2)cc2cn(C3CC3)nc12
• InChI: InChI=1S/C34H30ClF3N4O4/c1-33(2,44)23-15-26(40-31(29(23)38)22-11-12-24(36)27(35)28(22)37)34(45,20-7-5-4-6-8-20)17-39-32(43)18-13-19-16-42(21-9-10-21)41-30(19)25(14-18)46-3/h4-8,11-16,21,44-45H,9-10,17H2,1-3H3,(H,39,43)/t34-/m1/s1
• InChIKey: QVUQWFZMURJWCU-UUWRZZSWSA-N
• XLogP: 6.41
• TPSA: 109.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.09
LogP ≤ 5	6.41
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-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

The IUPAC name of N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (CID 170381226) is N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

The canonical SMILES for N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-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)O)c(F)c(-c3ccc(F)c(Cl)c3F)n2)cc2cn(C3CC3)nc12.

What is the InChIKey of N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

The InChIKey is QVUQWFZMURJWCU-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H30ClF3N4O4/c1-33(2,44)23-15-26(40-31(29(23)38)22-11-12-24(36)27(35)28(22)37)34(45,20-7-5-4-6-8-20)17-39-32(43)18-13-19-16-42(21-9-10-21)41-30(19)25(14-18)46-3/h4-8,11-16,21,44-45H,9-10,17H2,1-3H3,(H,39,43)/t34-/m1/s1.

What are the key properties of N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide has a molecular weight of 651.09 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 170381226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).