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

C22H18ClF2N5O2 — CID 138746211

IUPAC4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC[C@@H](N)C3)c2Cl)cc1F
InChIInChI=1S/C22H18ClF2N5O2/c1-32-18-5-4-15(9-17(18)25)30-20(23)19(22(31)29-7-6-14(27)11-29)28-21(30)12-2-3-13(10-26)16(24)8-12/h2-5,8-9,14H,6-7,11,27H2,1H3/t14-/m1/s1
InChIKeyPPVKBTPLQZQKGS-CQSZACIVSA-N
MW457.87 g/mol
LogP3.52
Rot. Bonds4

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

4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 138746211) has the molecular formula C22H18ClF2N5O2 and a molecular weight of 457.87 g/mol. Its IUPAC name is 4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID138746211
Molecular FormulaC22H18ClF2N5O2
Molecular Weight457.87 g/mol
Exact Mass457.11
IUPAC Name4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC[C@@H](N)C3)c2Cl)cc1F
InChIInChI=1S/C22H18ClF2N5O2/c1-32-18-5-4-15(9-17(18)25)30-20(23)19(22(31)29-7-6-14(27)11-29)28-21(30)12-2-3-13(10-26)16(24)8-12/h2-5,8-9,14H,6-7,11,27H2,1H3/t14-/m1/s1
InChIKeyPPVKBTPLQZQKGS-CQSZACIVSA-N
XLogP3.52
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745416
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745496
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
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745371
[(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
2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide
CID 135326463
4-[5-chloro-1-(4-methoxy-3-methylphenyl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile
CID 166907905
2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)imidazole-4-carboxylic acid
CID 118626615
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile (CID 138746211) is 4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-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)cc1F.
What is the InChIKey of 4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is PPVKBTPLQZQKGS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18ClF2N5O2/c1-32-18-5-4-15(9-17(18)25)30-20(23)19(22(31)29-7-6-14(27)11-29)28-21(30)12-2-3-13(10-26)16(24)8-12/h2-5,8-9,14H,6-7,11,27H2,1H3/t14-/m1/s1.
What are the key properties of 4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile?
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 457.87 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 138746211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).