N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

C36H31ClF2N6O5 — CID 170382405

About N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (PubChem CID 170382405) has the molecular formula C36H31ClF2N6O5 and a molecular weight of 701.13 g/mol. Its IUPAC name is N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
• PubChem CID: 170382405
• Molecular Formula: C36H31ClF2N6O5
• Molecular Weight: 701.13 g/mol
• Exact Mass: 700.20
• IUPAC Name: N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
• SMILES: COc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc(N3C(=O)CC[C@H]3C(N)=O)cc(-c3cc(Cl)c(F)cc3F)n2)cc2cn(C3CC3)nc12
• InChI: InChI=1S/C36H31ClF2N6O5/c1-50-30-12-19(11-20-17-44(22-7-8-22)43-33(20)30)35(48)41-18-36(49,21-5-3-2-4-6-21)31-14-23(45-29(34(40)47)9-10-32(45)46)13-28(42-31)24-15-25(37)27(39)16-26(24)38/h2-6,11-17,22,29,49H,7-10,18H2,1H3,(H2,40,47)(H,41,48)/t29-,36+/m0/s1
• InChIKey: YDYDVPFGCSLUII-RHBXAEEVSA-N
• XLogP: 5.02
• TPSA: 152.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.13
LogP ≤ 5	5.02
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-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

The IUPAC name of N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (CID 170382405) is N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

The canonical SMILES for N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is COc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc(N3C(=O)CC[C@H]3C(N)=O)cc(-c3cc(Cl)c(F)cc3F)n2)cc2cn(C3CC3)nc12.

What is the InChIKey of N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

The InChIKey is YDYDVPFGCSLUII-RHBXAEEVSA-N. The full InChI is InChI=1S/C36H31ClF2N6O5/c1-50-30-12-19(11-20-17-44(22-7-8-22)43-33(20)30)35(48)41-18-36(49,21-5-3-2-4-6-21)31-14-23(45-29(34(40)47)9-10-32(45)46)13-28(42-31)24-15-25(37)27(39)16-26(24)38/h2-6,11-17,22,29,49H,7-10,18H2,1H3,(H2,40,47)(H,41,48)/t29-,36+/m0/s1.

What are the key properties of N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide has a molecular weight of 701.13 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[4-[(2S)-2-carbamoyl-5-oxopyrrolidin-1-yl]-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 170382405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).