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

C35H32ClF2N5O5 — CID 170408329

IUPACN-[(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
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4(F)CC4)cc3c2)c2ccccc2)nc1-c1cccc(F)c1Cl
InChIInChI=1S/C35H32ClF2N5O5/c1-3-48-32-20(17-28(39)44)16-27(41-31(32)24-10-7-11-25(37)29(24)36)35(46,23-8-5-4-6-9-23)19-40-33(45)21-14-22-18-43(34(38)12-13-34)42-30(22)26(15-21)47-2/h4-11,14-16,18,46H,3,12-13,17,19H2,1-2H3,(H2,39,44)(H,40,45)/t35-/m1/s1
InChIKeyADYYBIKGTNUFBA-PGUFJCEWSA-N
MW676.12 g/mol
LogP5.41
Rot. Bonds12

About 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

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 (PubChem CID 170408329) has the molecular formula C35H32ClF2N5O5 and a molecular weight of 676.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170408329
Molecular FormulaC35H32ClF2N5O5
Molecular Weight676.12 g/mol
Exact Mass675.21
IUPAC NameN-[(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
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4(F)CC4)cc3c2)c2ccccc2)nc1-c1cccc(F)c1Cl
InChIInChI=1S/C35H32ClF2N5O5/c1-3-48-32-20(17-28(39)44)16-27(41-31(32)24-10-7-11-25(37)29(24)36)35(46,23-8-5-4-6-9-23)19-40-33(45)21-14-22-18-43(34(38)12-13-34)42-30(22)26(15-21)47-2/h4-11,14-16,18,46H,3,12-13,17,19H2,1-2H3,(H2,39,44)(H,40,45)/t35-/m1/s1
InChIKeyADYYBIKGTNUFBA-PGUFJCEWSA-N
XLogP5.41
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.12
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-(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-[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-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
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)-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-(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-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
CID 170380458
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
N-[(2S)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
CID 170381226

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4(F)CC4)cc3c2)c2ccccc2)nc1-c1cccc(F)c1Cl.
What is the InChIKey of 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?
The InChIKey is ADYYBIKGTNUFBA-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H32ClF2N5O5/c1-3-48-32-20(17-28(39)44)16-27(41-31(32)24-10-7-11-25(37)29(24)36)35(46,23-8-5-4-6-9-23)19-40-33(45)21-14-22-18-43(34(38)12-13-34)42-30(22)26(15-21)47-2/h4-11,14-16,18,46H,3,12-13,17,19H2,1-2H3,(H2,39,44)(H,40,45)/t35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 676.12 g/mol, XLogP of 5.41, 12 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-(2-chloro-3-fluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 170408329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).