N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide

C36H32ClFN6O5 — CID 170408384

IUPACN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4(F)CC4)cc3c2)c2ccccc2)nc1-c1cccc(C#N)c1Cl
InChIInChI=1S/C36H32ClFN6O5/c1-3-49-33-22(17-29(40)45)16-28(42-32(33)26-11-7-8-21(18-39)30(26)37)36(47,25-9-5-4-6-10-25)20-41-34(46)23-14-24-19-44(35(38)12-13-35)43-31(24)27(15-23)48-2/h4-11,14-16,19,47H,3,12-13,17,20H2,1-2H3,(H2,40,45)(H,41,46)/t36-/m1/s1
InChIKeyYAVBIDPAXWJOQP-PSXMRANNSA-N
MW683.14 g/mol
LogP5.14
Rot. Bonds12

About N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide

N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide (PubChem CID 170408384) has the molecular formula C36H32ClFN6O5 and a molecular weight of 683.14 g/mol. Its IUPAC name is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
PubChem CID170408384
Molecular FormulaC36H32ClFN6O5
Molecular Weight683.14 g/mol
Exact Mass682.21
IUPAC NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4(F)CC4)cc3c2)c2ccccc2)nc1-c1cccc(C#N)c1Cl
InChIInChI=1S/C36H32ClFN6O5/c1-3-49-33-22(17-29(40)45)16-28(42-32(33)26-11-7-8-21(18-39)30(26)37)36(47,25-9-5-4-6-10-25)20-41-34(46)23-14-24-19-44(35(38)12-13-35)43-31(24)27(15-23)48-2/h4-11,14-16,19,47H,3,12-13,17,20H2,1-2H3,(H2,40,45)(H,41,46)/t36-/m1/s1
InChIKeyYAVBIDPAXWJOQP-PSXMRANNSA-N
XLogP5.14
TPSA165.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.14
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide with MolForge

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Related Compounds

N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-fluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
CID 170408329
N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
CID 170407152
N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(difluoromethyl)-7-methoxyindazole-5-carboxamide
CID 170408091
N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide
CID 170405765
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
N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
CID 170408044
(3R)-7-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(1S)-2-[[2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carbonyl]amino]-1-(4-fluorophenyl)-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170407559
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
(3R)-5-[(1S)-2-[[7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carbonyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170408258
(3R)-5-[(1S)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 170407532
N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
CID 170380229
N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide
CID 170407322

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide (CID 170408384) is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide is CCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4(F)CC4)cc3c2)c2ccccc2)nc1-c1cccc(C#N)c1Cl.
What is the InChIKey of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?
The InChIKey is YAVBIDPAXWJOQP-PSXMRANNSA-N. The full InChI is InChI=1S/C36H32ClFN6O5/c1-3-49-33-22(17-29(40)45)16-28(42-32(33)26-11-7-8-21(18-39)30(26)37)36(47,25-9-5-4-6-10-25)20-41-34(46)23-14-24-19-44(35(38)12-13-35)43-31(24)27(15-23)48-2/h4-11,14-16,19,47H,3,12-13,17,20H2,1-2H3,(H2,40,45)(H,41,46)/t36-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?
N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide has a molecular weight of 683.14 g/mol, XLogP of 5.14, 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-(2-chloro-3-cyanophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 170408384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).