1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide

C32H30ClFN4O3 — CID 135226172

IUPAC1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)NC23CCC(CC2)CC3C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccccc12
InChIInChI=1S/C32H30ClFN4O3/c1-19(39)30-23-8-3-5-12-27(23)38(37-30)18-28(40)36-32-15-13-20(14-16-32)17-24(32)31(41)35-26-11-6-9-22(29(26)34)21-7-2-4-10-25(21)33/h2-12,20,24H,13-18H2,1H3,(H,35,41)(H,36,40)
InChIKeyWYVNTEXJZPSDDC-UHFFFAOYSA-N
MW573.07 g/mol
LogP6.40
Rot. Bonds7

About 1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide

1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide (PubChem CID 135226172) has the molecular formula C32H30ClFN4O3 and a molecular weight of 573.07 g/mol. Its IUPAC name is 1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide
PubChem CID135226172
Molecular FormulaC32H30ClFN4O3
Molecular Weight573.07 g/mol
Exact Mass572.20
IUPAC Name1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)NC23CCC(CC2)CC3C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccccc12
InChIInChI=1S/C32H30ClFN4O3/c1-19(39)30-23-8-3-5-12-27(23)38(37-30)18-28(40)36-32-15-13-20(14-16-32)17-24(32)31(41)35-26-11-6-9-22(29(26)34)21-7-2-4-10-25(21)33/h2-12,20,24H,13-18H2,1H3,(H,35,41)(H,36,40)
InChIKeyWYVNTEXJZPSDDC-UHFFFAOYSA-N
XLogP6.40
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.07
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 135182510
[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]-pyrimidin-5-ylamino]methyl 2,2-dimethylpropanoate
CID 130191128
4-[3-[3-[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetyl]amino]-2-fluorophenyl]-4-methylphenyl]-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
CID 138636299
[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid
CID 135182876
methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate
CID 126638704
[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid
CID 135178988
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-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 123921366
1-[2-[(1R,3S,5S)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide
CID 175776803
(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide
CID 161045540
1-[2-[1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[2.1.1]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129217025

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of 1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide (CID 135226172) is 1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for 1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for 1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide is CC(=O)c1nn(CC(=O)NC23CCC(CC2)CC3C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is WYVNTEXJZPSDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN4O3/c1-19(39)30-23-8-3-5-12-27(23)38(37-30)18-28(40)36-32-15-13-20(14-16-32)17-24(32)31(41)35-26-11-6-9-22(29(26)34)21-7-2-4-10-25(21)33/h2-12,20,24H,13-18H2,1H3,(H,35,41)(H,36,40).
What are the key properties of 1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide?
1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 573.07 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-acetylindazol-1-yl)acetyl]amino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]bicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 135226172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).