4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile

C24H21ClFN7O — CID 118642934

IUPAC4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCn1cc2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc(C(=O)N4CCC[C@@H](N)C4)c3Cl)cc2n1
InChIInChI=1S/C24H21ClFN7O/c1-31-12-16-6-7-18(10-20(16)30-31)33-22(25)21(24(34)32-8-2-3-17(28)13-32)29-23(33)14-4-5-15(11-27)19(26)9-14/h4-7,9-10,12,17H,2-3,8,13,28H2,1H3/t17-/m1/s1
InChIKeyZFJPWZWHLCBDOD-QGZVFWFLSA-N
MW477.93 g/mol
LogP3.65
Rot. Bonds3

About 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile

4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 118642934) has the molecular formula C24H21ClFN7O and a molecular weight of 477.93 g/mol. Its IUPAC name is 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID118642934
Molecular FormulaC24H21ClFN7O
Molecular Weight477.93 g/mol
Exact Mass477.15
IUPAC Name4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCn1cc2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc(C(=O)N4CCC[C@@H](N)C4)c3Cl)cc2n1
InChIInChI=1S/C24H21ClFN7O/c1-31-12-16-6-7-18(10-20(16)30-31)33-22(25)21(24(34)32-8-2-3-17(28)13-32)29-23(33)14-4-5-15(11-27)19(26)9-14/h4-7,9-10,12,17H,2-3,8,13,28H2,1H3/t17-/m1/s1
InChIKeyZFJPWZWHLCBDOD-QGZVFWFLSA-N
XLogP3.65
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745506
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-1-(2-methylindazol-6-yl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745808
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-chloro-2-methylindazol-5-yl)-5-fluoroimidazol-2-yl]-2-fluorobenzonitrile
CID 118626603
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745416
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138746211
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-5-(2-methylindazol-5-yl)pyrazol-1-yl]-2-fluorobenzonitrile
CID 122629362
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745496
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile
CID 118626702
[(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone
CID 140909827
[(3R)-3-aminopiperidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)imidazol-4-yl]methanone
CID 140910036
4-[1-(3-chloro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
CID 135326438
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165832

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile (CID 118642934) is 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile is Cn1cc2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc(C(=O)N4CCC[C@@H](N)C4)c3Cl)cc2n1.
What is the InChIKey of 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is ZFJPWZWHLCBDOD-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H21ClFN7O/c1-31-12-16-6-7-18(10-20(16)30-31)33-22(25)21(24(34)32-8-2-3-17(28)13-32)29-23(33)14-4-5-15(11-27)19(26)9-14/h4-7,9-10,12,17H,2-3,8,13,28H2,1H3/t17-/m1/s1.
What are the key properties of 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile?
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 477.93 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118642934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).