N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide

C34H34ClF2N5O5 — CID 170405725

About N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide

N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide (PubChem CID 170405725) has the molecular formula C34H34ClF2N5O5 and a molecular weight of 666.13 g/mol. Its IUPAC name is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide
• PubChem CID: 170405725
• Molecular Formula: C34H34ClF2N5O5
• Molecular Weight: 666.13 g/mol
• Exact Mass: 665.22
• IUPAC Name: N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide
• SMILES: CCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC3CC3)c3nn(C4CC4)cc3c2)C2CC2)nc1-c1cc(Cl)c(F)cc1F
• InChI: InChI=1S/C34H34ClF2N5O5/c1-2-46-32-17(12-29(38)43)11-28(40-31(32)23-13-24(35)26(37)14-25(23)36)34(45,20-3-4-20)16-39-33(44)18-9-19-15-42(21-5-6-21)41-30(19)27(10-18)47-22-7-8-22/h9-11,13-15,20-22,45H,2-8,12,16H2,1H3,(H2,38,43)(H,39,44)/t34-/m1/s1
• InChIKey: SZCUZQGLVRYXLK-UUWRZZSWSA-N
• XLogP: 5.36
• TPSA: 141.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.13
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide?

The IUPAC name of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide (CID 170405725) is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide?

The canonical SMILES for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide is CCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC3CC3)c3nn(C4CC4)cc3c2)C2CC2)nc1-c1cc(Cl)c(F)cc1F.

What is the InChIKey of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide?

The InChIKey is SZCUZQGLVRYXLK-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H34ClF2N5O5/c1-2-46-32-17(12-29(38)43)11-28(40-31(32)23-13-24(35)26(37)14-25(23)36)34(45,20-3-4-20)16-39-33(44)18-9-19-15-42(21-5-6-21)41-30(19)27(10-18)47-22-7-8-22/h9-11,13-15,20-22,45H,2-8,12,16H2,1H3,(H2,38,43)(H,39,44)/t34-/m1/s1.

What are the key properties of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide?

N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide has a molecular weight of 666.13 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide is sourced from PubChem (CID 170405725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).