4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile

C21H17ClF2N6O2 — CID 138745496

IUPAC4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCOc1ncc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC[C@H](N)C3)c2Cl)cc1F
InChIInChI=1S/C21H17ClF2N6O2/c1-32-20-16(24)7-14(9-27-20)30-18(22)17(21(31)29-5-4-13(26)10-29)28-19(30)11-2-3-12(8-25)15(23)6-11/h2-3,6-7,9,13H,4-5,10,26H2,1H3/t13-/m0/s1
InChIKeyNATKKGBOUWJEPX-ZDUSSCGKSA-N
MW458.86 g/mol
LogP2.92
Rot. Bonds4

About 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile

4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 138745496) has the molecular formula C21H17ClF2N6O2 and a molecular weight of 458.86 g/mol. Its IUPAC name is 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID138745496
Molecular FormulaC21H17ClF2N6O2
Molecular Weight458.86 g/mol
Exact Mass458.11
IUPAC Name4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCOc1ncc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC[C@H](N)C3)c2Cl)cc1F
InChIInChI=1S/C21H17ClF2N6O2/c1-32-20-16(24)7-14(9-27-20)30-18(22)17(21(31)29-5-4-13(26)10-29)28-19(30)11-2-3-12(8-25)15(23)6-11/h2-3,6-7,9,13H,4-5,10,26H2,1H3/t13-/m0/s1
InChIKeyNATKKGBOUWJEPX-ZDUSSCGKSA-N
XLogP2.92
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745506
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745371
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 118642934
[(3S)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(5-fluoro-6-methoxy-3-pyridinyl)-5-methylimidazol-4-yl]methanone
CID 140909933
[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone
CID 140910069
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]-1-(2-methylindazol-6-yl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745808
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
CID 140910087
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-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
CID 138745760

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile (CID 138745496) is 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile is COc1ncc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC[C@H](N)C3)c2Cl)cc1F.
What is the InChIKey of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is NATKKGBOUWJEPX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17ClF2N6O2/c1-32-20-16(24)7-14(9-27-20)30-18(22)17(21(31)29-5-4-13(26)10-29)28-19(30)11-2-3-12(8-25)15(23)6-11/h2-3,6-7,9,13H,4-5,10,26H2,1H3/t13-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile?
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 458.86 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 138745496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).