4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile

C26H22FN3O2 — CID 135339487

IUPAC4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCC(N)C3)ccc2-c2ccc3c(c2)COC3)cc1F
InChIInChI=1S/C26H22FN3O2/c27-25-11-17(1-3-19(25)12-28)24-10-18(26(31)30-8-7-22(29)13-30)5-6-23(24)16-2-4-20-14-32-15-21(20)9-16/h1-6,9-11,22H,7-8,13-15,29H2
InChIKeyQEAMASHWUWPKFB-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.23
Rot. Bonds3

About 4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile

4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339487) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339487
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCC(N)C3)ccc2-c2ccc3c(c2)COC3)cc1F
InChIInChI=1S/C26H22FN3O2/c27-25-11-17(1-3-19(25)12-28)24-10-18(26(31)30-8-7-22(29)13-30)5-6-23(24)16-2-4-20-14-32-15-21(20)9-16/h1-6,9-11,22H,7-8,13-15,29H2
InChIKeyQEAMASHWUWPKFB-UHFFFAOYSA-N
XLogP4.23
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90413943
US10723742, Example 143
CID 135339349
US10723742, Example 22
CID 135339512
US10723742, Example 226
CID 155883766
US11510915, Example 155
CID 166594674
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-oxo-1H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430302
(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430788
(+-)-N-{[4-(aminomethyl)-2,6-dimethylphenyl]-methyl}-12-(2-cyano-4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14] pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide and (+-)-N-{[4-(aminomethyl)-2,6-dimethylphenyl]methyl}-11-(2-cyano-4-fluorophenyl)-15-oxatetracyclo-[6.6.1.02,7.09,14] pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131782
US10723742, Example 37
CID 135339350
US10723742, Example 82
CID 135339357
US10723742, Example 165
CID 135339372
US10723742, Example 85
CID 135339404

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339487) is 4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CCC(N)C3)ccc2-c2ccc3c(c2)COC3)cc1F.
What is the InChIKey of 4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is QEAMASHWUWPKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c27-25-11-17(1-3-19(25)12-28)24-10-18(26(31)30-8-7-22(29)13-30)5-6-23(24)16-2-4-20-14-32-15-21(20)9-16/h1-6,9-11,22H,7-8,13-15,29H2.
What are the key properties of 4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 427.48 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).