2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile

C21H20FN5O2S — CID 90404923

IUPAC2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3cccc(C#N)c3F)C(c3ccccc3)C2)c1
InChIInChI=1S/C21H20FN5O2S/c1-26-13-20(24-14-26)30(28,29)27-11-17(15-6-3-2-4-7-15)19(12-27)25-18-9-5-8-16(10-23)21(18)22/h2-9,13-14,17,19,25H,11-12H2,1H3
InChIKeyLJEBRXBIEWISFB-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.70
Rot. Bonds5

About 2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile

2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 90404923) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID90404923
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3cccc(C#N)c3F)C(c3ccccc3)C2)c1
InChIInChI=1S/C21H20FN5O2S/c1-26-13-20(24-14-26)30(28,29)27-11-17(15-6-3-2-4-7-15)19(12-27)25-18-9-5-8-16(10-23)21(18)22/h2-9,13-14,17,19,25H,11-12H2,1H3
InChIKeyLJEBRXBIEWISFB-UHFFFAOYSA-N
XLogP2.70
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406946
4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 86297668
2-cyano-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90405692
4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404739
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90404978
2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 90407118
4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidin-3-amine
CID 90404613
4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90404515
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406554
(3R,4S)-N-[3,4-bis(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407512
(3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406638
N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 90404992

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile (CID 90404923) is 2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile is Cn1cnc(S(=O)(=O)N2CC(Nc3cccc(C#N)c3F)C(c3ccccc3)C2)c1.
What is the InChIKey of 2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is LJEBRXBIEWISFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-26-13-20(24-14-26)30(28,29)27-11-17(15-6-3-2-4-7-15)19(12-27)25-18-9-5-8-16(10-23)21(18)22/h2-9,13-14,17,19,25H,11-12H2,1H3.
What are the key properties of 2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 425.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 90404923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).