N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

C33H30ClF2N5O5S — CID 170408572

About N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (PubChem CID 170408572) has the molecular formula C33H30ClF2N5O5S and a molecular weight of 682.15 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-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-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-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
• PubChem CID: 170408572
• Molecular Formula: C33H30ClF2N5O5S
• Molecular Weight: 682.15 g/mol
• Exact Mass: 681.16
• IUPAC Name: N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
• SMILES: CCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4CC4)cc3c2)c2cccs2)nc1-c1cc(Cl)c(F)cc1F
• InChI: InChI=1S/C33H30ClF2N5O5S/c1-3-46-31-17(12-28(37)42)11-26(39-30(31)21-13-22(34)24(36)14-23(21)35)33(44,27-5-4-8-47-27)16-38-32(43)18-9-19-15-41(20-6-7-20)40-29(19)25(10-18)45-2/h4-5,8-11,13-15,20,44H,3,6-7,12,16H2,1-2H3,(H2,37,42)(H,38,43)/t33-/m0/s1
• InChIKey: HNAZMLRUNNWSKX-XIFFEERXSA-N
• XLogP: 5.53
• TPSA: 141.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.15
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-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-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (CID 170408572) is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-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-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-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-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is CCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4CC4)cc3c2)c2cccs2)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-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

The InChIKey is HNAZMLRUNNWSKX-XIFFEERXSA-N. The full InChI is InChI=1S/C33H30ClF2N5O5S/c1-3-46-31-17(12-28(37)42)11-26(39-30(31)21-13-22(34)24(36)14-23(21)35)33(44,27-5-4-8-47-27)16-38-32(43)18-9-19-15-41(20-6-7-20)40-29(19)25(10-18)45-2/h4-5,8-11,13-15,20,44H,3,6-7,12,16H2,1-2H3,(H2,37,42)(H,38,43)/t33-/m0/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-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?

N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide has a molecular weight of 682.15 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 9 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-hydroxy-2-thiophen-2-ylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 170408572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).