4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile

C22H19ClFN5O2 — CID 138745416

IUPAC4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC[C@H](N)C3)c2Cl)cc1
InChIInChI=1S/C22H19ClFN5O2/c1-31-17-6-4-16(5-7-17)29-20(23)19(22(30)28-9-8-15(26)12-28)27-21(29)13-2-3-14(11-25)18(24)10-13/h2-7,10,15H,8-9,12,26H2,1H3/t15-/m0/s1
InChIKeyWFIDLSLYCAZHPM-HNNXBMFYSA-N
MW439.88 g/mol
LogP3.39
Rot. Bonds4

About 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile

4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 138745416) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID138745416
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC[C@H](N)C3)c2Cl)cc1
InChIInChI=1S/C22H19ClFN5O2/c1-31-17-6-4-16(5-7-17)29-20(23)19(22(30)28-9-8-15(26)12-28)27-21(29)13-2-3-14(11-25)18(24)10-13/h2-7,10,15H,8-9,12,26H2,1H3/t15-/m0/s1
InChIKeyWFIDLSLYCAZHPM-HNNXBMFYSA-N
XLogP3.39
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138746211
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745371
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745496
[(3R)-3-aminopyrrolidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)imidazol-4-yl]methanone
CID 140910069
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-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 118642934
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
CID 140909894
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
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119412128
4-[1-(3-chloro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
CID 135326438
2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide
CID 118642931

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile (CID 138745416) is 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile is COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC[C@H](N)C3)c2Cl)cc1.
What is the InChIKey of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is WFIDLSLYCAZHPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-31-17-6-4-16(5-7-17)29-20(23)19(22(30)28-9-8-15(26)12-28)27-21(29)13-2-3-14(11-25)18(24)10-13/h2-7,10,15H,8-9,12,26H2,1H3/t15-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile?
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 439.88 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 138745416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).