1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide

C24H22ClFN6O4 — CID 130299620

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide
SMILESN#CCOc1ccc2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1
InChIInChI=1S/C24H22ClFN6O4/c25-18-3-1-2-14(22(18)26)11-29-20(33)12-31(15-4-5-15)21(34)13-32-19-10-16(36-9-8-27)6-7-17(19)23(30-32)24(28)35/h1-3,6-7,10,15H,4-5,9,11-13H2,(H2,28,35)(H,29,33)
InChIKeyPGKQYNODOYLIKV-UHFFFAOYSA-N
MW512.93 g/mol
LogP2.14
Rot. Bonds10

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide (PubChem CID 130299620) has the molecular formula C24H22ClFN6O4 and a molecular weight of 512.93 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide
PubChem CID130299620
Molecular FormulaC24H22ClFN6O4
Molecular Weight512.93 g/mol
Exact Mass512.14
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide
SMILESN#CCOc1ccc2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1
InChIInChI=1S/C24H22ClFN6O4/c25-18-3-1-2-14(22(18)26)11-29-20(33)12-31(15-4-5-15)21(34)13-32-19-10-16(36-9-8-27)6-7-17(19)23(30-32)24(28)35/h1-3,6-7,10,15H,4-5,9,11-13H2,(H2,28,35)(H,29,33)
InChIKeyPGKQYNODOYLIKV-UHFFFAOYSA-N
XLogP2.14
TPSA143.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.93
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,12E)-17-chloro-N-(1-cyanocyclopropyl)-5-oxo-8-phenyl-15-oxa-4,9,21-triazatricyclo[14.2.2.16,9]henicosa-1(18),6(21),7,12,16,19-hexaene-3-carboxamide
CID 137640185
N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 9867783
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide
CID 137230917
4-[3-(4-Chloro-benzoyl)-6-methoxy-1-oxy-indazol-2-yl]-butyramide
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1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide
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CID 91892674
1-{2-[(1R,3S,5R)-3-(2-Fluoro-3-trifluoromethoxy-phenylcarbamoyl)-2-aza-bicyclo[3.1.0]hex-2-yl]-2-oxo-ethyl}-1H-indazole-3-carboxylic acid amide
CID 68283829
(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 71009297
1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009660
1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009701
1-[2-[(1R,3S,5R)-3-[[3-(difluoromethoxy)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009707

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide (CID 130299620) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide is N#CCOc1ccc2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide?
The InChIKey is PGKQYNODOYLIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O4/c25-18-3-1-2-14(22(18)26)11-29-20(33)12-31(15-4-5-15)21(34)13-32-19-10-16(36-9-8-27)6-7-17(19)23(30-32)24(28)35/h1-3,6-7,10,15H,4-5,9,11-13H2,(H2,28,35)(H,29,33).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide has a molecular weight of 512.93 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(cyanomethoxy)indazole-3-carboxamide is sourced from PubChem (CID 130299620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).