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

C36H34ClF2N5O7S — CID 170408807

IUPACN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4CC4)cc3c2)c2ccc(S(C)(=O)=O)cc2)nc1-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C36H34ClF2N5O7S/c1-4-51-34-19(14-31(40)45)13-30(42-33(34)25-15-26(37)28(39)16-27(25)38)36(47,22-5-9-24(10-6-22)52(3,48)49)18-41-35(46)20-11-21-17-44(23-7-8-23)43-32(21)29(12-20)50-2/h5-6,9-13,15-17,23,47H,4,7-8,14,18H2,1-3H3,(H2,40,45)(H,41,46)/t36-/m1/s1
InChIKeyGNPGYQNNRCEMMD-PSXMRANNSA-N
MW754.21 g/mol
LogP4.87
Rot. Bonds13

About N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-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-(4-methylsulfonylphenyl)ethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (PubChem CID 170408807) has the molecular formula C36H34ClF2N5O7S and a molecular weight of 754.21 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-(4-methylsulfonylphenyl)ethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
PubChem CID170408807
Molecular FormulaC36H34ClF2N5O7S
Molecular Weight754.21 g/mol
Exact Mass753.18
IUPAC NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4CC4)cc3c2)c2ccc(S(C)(=O)=O)cc2)nc1-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C36H34ClF2N5O7S/c1-4-51-34-19(14-31(40)45)13-30(42-33(34)25-15-26(37)28(39)16-27(25)38)36(47,22-5-9-24(10-6-22)52(3,48)49)18-41-35(46)20-11-21-17-44(23-7-8-23)43-32(21)29(12-20)50-2/h5-6,9-13,15-17,23,47H,4,7-8,14,18H2,1-3H3,(H2,40,45)(H,41,46)/t36-/m1/s1
InChIKeyGNPGYQNNRCEMMD-PSXMRANNSA-N
XLogP4.87
TPSA175.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.21
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-methylsulfonylphenyl)ethyl]-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-(4-methylsulfonylphenyl)ethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (CID 170408807) is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-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-(4-methylsulfonylphenyl)ethyl]-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-(4-methylsulfonylphenyl)ethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is CCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4CC4)cc3c2)c2ccc(S(C)(=O)=O)cc2)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-(4-methylsulfonylphenyl)ethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?
The InChIKey is GNPGYQNNRCEMMD-PSXMRANNSA-N. The full InChI is InChI=1S/C36H34ClF2N5O7S/c1-4-51-34-19(14-31(40)45)13-30(42-33(34)25-15-26(37)28(39)16-27(25)38)36(47,22-5-9-24(10-6-22)52(3,48)49)18-41-35(46)20-11-21-17-44(23-7-8-23)43-32(21)29(12-20)50-2/h5-6,9-13,15-17,23,47H,4,7-8,14,18H2,1-3H3,(H2,40,45)(H,41,46)/t36-/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-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-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-(4-methylsulfonylphenyl)ethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide has a molecular weight of 754.21 g/mol, XLogP of 4.87, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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-(4-methylsulfonylphenyl)ethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 170408807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).