4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile

C21H20FN5O2S — CID 86297668

IUPAC4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C#N)ccc3F)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H20FN5O2S/c1-26-13-21(24-14-26)30(28,29)27-11-17(16-5-3-2-4-6-16)20(12-27)25-19-9-15(10-23)7-8-18(19)22/h2-9,13-14,17,20,25H,11-12H2,1H3/t17-,20+/m1/s1
InChIKeySDDCNYXWCOGYNQ-XLIONFOSSA-N
MW425.49 g/mol
LogP2.70
Rot. Bonds5

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

4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 86297668) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID86297668
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C#N)ccc3F)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H20FN5O2S/c1-26-13-21(24-14-26)30(28,29)27-11-17(16-5-3-2-4-6-16)20(12-27)25-19-9-15(10-23)7-8-18(19)22/h2-9,13-14,17,20,25H,11-12H2,1H3/t17-,20+/m1/s1
InChIKeySDDCNYXWCOGYNQ-XLIONFOSSA-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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile (CID 86297668) is 4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C#N)ccc3F)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of 4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is SDDCNYXWCOGYNQ-XLIONFOSSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-26-13-21(24-14-26)30(28,29)27-11-17(16-5-3-2-4-6-16)20(12-27)25-19-9-15(10-23)7-8-18(19)22/h2-9,13-14,17,20,25H,11-12H2,1H3/t17-,20+/m1/s1.
What are the key properties of 4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
4-fluoro-3-[[(3R,4S)-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 4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 86297668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).