1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C22H19ClFN5O3 — CID 129217025

IUPAC1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC3CC2(C(=O)Nc2cccc(Cl)c2F)C3)c2ccccc12
InChIInChI=1S/C22H19ClFN5O3/c23-14-5-3-6-15(18(14)24)26-21(32)22-8-12(9-22)10-28(22)17(30)11-29-16-7-2-1-4-13(16)19(27-29)20(25)31/h1-7,12H,8-11H2,(H2,25,31)(H,26,32)
InChIKeyUQZOQWRMZKKHLH-UHFFFAOYSA-N
MW455.88 g/mol
LogP2.56
Rot. Bonds5

About 1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129217025) has the molecular formula C22H19ClFN5O3 and a molecular weight of 455.88 g/mol. Its IUPAC name is 1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID129217025
Molecular FormulaC22H19ClFN5O3
Molecular Weight455.88 g/mol
Exact Mass455.12
IUPAC Name1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC3CC2(C(=O)Nc2cccc(Cl)c2F)C3)c2ccccc12
InChIInChI=1S/C22H19ClFN5O3/c23-14-5-3-6-15(18(14)24)26-21(32)22-8-12(9-22)10-28(22)17(30)11-29-16-7-2-1-4-13(16)19(27-29)20(25)31/h1-7,12H,8-11H2,(H2,25,31)(H,26,32)
InChIKeyUQZOQWRMZKKHLH-UHFFFAOYSA-N
XLogP2.56
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 52.56
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-[(3-chloro-2-fluorophenyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129217031
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)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129217446
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299903
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130300155
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-piperidin-4-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130300094
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130300226
1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299550
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)methylamino]-2-oxoethyl]-(2,2-dimethylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299832
1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299670

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129217025) is 1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC3CC2(C(=O)Nc2cccc(Cl)c2F)C3)c2ccccc12.
What is the InChIKey of 1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is UQZOQWRMZKKHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O3/c23-14-5-3-6-15(18(14)24)26-21(32)22-8-12(9-22)10-28(22)17(30)11-29-16-7-2-1-4-13(16)19(27-29)20(25)31/h1-7,12H,8-11H2,(H2,25,31)(H,26,32).
What are the key properties of 1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 455.88 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129217025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).