4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile

C27H25FN4O — CID 163661180

IUPAC4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCN1CCC(F)(Cn2ccc3nc(OCc4ccccc4)c(-c4ccc(C#N)cc4)cc32)C1
InChIInChI=1S/C27H25FN4O/c1-31-14-12-27(28,18-31)19-32-13-11-24-25(32)15-23(22-9-7-20(16-29)8-10-22)26(30-24)33-17-21-5-3-2-4-6-21/h2-11,13,15H,12,14,17-19H2,1H3
InChIKeyIUMZLXTWSHFVKL-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.20
Rot. Bonds6

About 4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile

4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 163661180) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID163661180
Molecular FormulaC27H25FN4O
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCN1CCC(F)(Cn2ccc3nc(OCc4ccccc4)c(-c4ccc(C#N)cc4)cc32)C1
InChIInChI=1S/C27H25FN4O/c1-31-14-12-27(28,18-31)19-32-13-11-24-25(32)15-23(22-9-7-20(16-29)8-10-22)26(30-24)33-17-21-5-3-2-4-6-21/h2-11,13,15H,12,14,17-19H2,1H3
InChIKeyIUMZLXTWSHFVKL-UHFFFAOYSA-N
XLogP5.20
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 163661180) is 4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile is CN1CCC(F)(Cn2ccc3nc(OCc4ccccc4)c(-c4ccc(C#N)cc4)cc32)C1.
What is the InChIKey of 4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is IUMZLXTWSHFVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O/c1-31-14-12-27(28,18-31)19-32-13-11-24-25(32)15-23(22-9-7-20(16-29)8-10-22)26(30-24)33-17-21-5-3-2-4-6-21/h2-11,13,15H,12,14,17-19H2,1H3.
What are the key properties of 4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile has a molecular weight of 440.52 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-fluoro-1-methylpyrrolidin-3-yl)methyl]-5-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 163661180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).