4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile

C28H26FN3O2 — CID 166907698

IUPAC4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile
SMILESC=C[C@H]1CCN(C(=O)C2=C(C3CC3)C(c3ccc(OC)cc3)C(c3ccc(C#N)c(F)c3)=N2)C1
InChIInChI=1S/C28H26FN3O2/c1-3-17-12-13-32(16-17)28(33)27-25(18-4-5-18)24(19-8-10-22(34-2)11-9-19)26(31-27)20-6-7-21(15-30)23(29)14-20/h3,6-11,14,17-18,24H,1,4-5,12-13,16H2,2H3/t17-,24?/m0/s1
InChIKeyUATOCUZNQGYAOA-KEJDIYNNSA-N
MW455.53 g/mol
LogP4.99
Rot. Bonds6

About 4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile

4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile (PubChem CID 166907698) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile
PubChem CID166907698
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Name4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile
SMILESC=C[C@H]1CCN(C(=O)C2=C(C3CC3)C(c3ccc(OC)cc3)C(c3ccc(C#N)c(F)c3)=N2)C1
InChIInChI=1S/C28H26FN3O2/c1-3-17-12-13-32(16-17)28(33)27-25(18-4-5-18)24(19-8-10-22(34-2)11-9-19)26(31-27)20-6-7-21(15-30)23(29)14-20/h3,6-11,14,17-18,24H,1,4-5,12-13,16H2,2H3/t17-,24?/m0/s1
InChIKeyUATOCUZNQGYAOA-KEJDIYNNSA-N
XLogP4.99
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745371
(4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate
CID 19938000
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(5-fluoro-6-methoxy-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745496
3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid
CID 144991152
2-fluoro-4-[3-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile
CID 144991329
4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326424
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138746211
2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide
CID 118642931
2-fluoro-4-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-5-(piperidine-1-carbonyl)-4-(trifluoromethyl)-3H-pyrrol-2-yl]benzonitrile
CID 166907917
2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile
CID 144991285
(3R)-1-[2-fluoro-4-(4-methoxyphenyl)benzoyl]pyrrolidine-3-carboxamide
CID 95760054

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile (CID 166907698) is 4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile is C=C[C@H]1CCN(C(=O)C2=C(C3CC3)C(c3ccc(OC)cc3)C(c3ccc(C#N)c(F)c3)=N2)C1.
What is the InChIKey of 4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile?
The InChIKey is UATOCUZNQGYAOA-KEJDIYNNSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-3-17-12-13-32(16-17)28(33)27-25(18-4-5-18)24(19-8-10-22(34-2)11-9-19)26(31-27)20-6-7-21(15-30)23(29)14-20/h3,6-11,14,17-18,24H,1,4-5,12-13,16H2,2H3/t17-,24?/m0/s1.
What are the key properties of 4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile?
4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile has a molecular weight of 455.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-[(3R)-3-ethenylpyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-3H-pyrrol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166907698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).