1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide

C23H23ClFN5O3 — CID 129217031

IUPAC1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CCCCC[C@H]2C(=O)Nc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C23H23ClFN5O3/c24-15-8-6-9-16(20(15)25)27-23(33)18-11-2-1-5-12-29(18)19(31)13-30-17-10-4-3-7-14(17)21(28-30)22(26)32/h3-4,6-10,18H,1-2,5,11-13H2,(H2,26,32)(H,27,33)/t18-/m0/s1
InChIKeyVJTHGIBBQNRYLT-SFHVURJKSA-N
MW471.92 g/mol
LogP3.34
Rot. Bonds5

About 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129217031) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID129217031
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC Name1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CCCCC[C@H]2C(=O)Nc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C23H23ClFN5O3/c24-15-8-6-9-16(20(15)25)27-23(33)18-11-2-1-5-12-29(18)19(31)13-30-17-10-4-3-7-14(17)21(28-30)22(26)32/h3-4,6-10,18H,1-2,5,11-13H2,(H2,26,32)(H,27,33)/t18-/m0/s1
InChIKeyVJTHGIBBQNRYLT-SFHVURJKSA-N
XLogP3.34
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009548
1-[2-[(2S)-2-[(5-methyl-1H-indazol-7-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 142496166
1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129217025
1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009357
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299903
1-[2-[(2S,4R)-2-[[3-(2-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 135221611
1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129217446
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane
CID 159560906
2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
CID 166883682
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 123921366
N-(3,4-dichlorophenyl)-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-2-carboxamide
CID 55669948
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide
CID 91844719

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129217031) is 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CCCCC[C@H]2C(=O)Nc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is VJTHGIBBQNRYLT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c24-15-8-6-9-16(20(15)25)27-23(33)18-11-2-1-5-12-29(18)19(31)13-30-17-10-4-3-7-14(17)21(28-30)22(26)32/h3-4,6-10,18H,1-2,5,11-13H2,(H2,26,32)(H,27,33)/t18-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129217031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).