5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile

C25H22F3N3O — CID 156859219

About 5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile

5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile (PubChem CID 156859219) has the molecular formula C25H22F3N3O and a molecular weight of 437.47 g/mol. Its IUPAC name is 5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile.

Molecular Properties

• Compound Name: 5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile
• PubChem CID: 156859219
• Molecular Formula: C25H22F3N3O
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.17
• IUPAC Name: 5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile
• SMILES: CCC(F)c1cc(F)cc(C#N)c1Cc1cnc(-c2cccnc2C)c2c1CC(F)C2O
• InChI: InChI=1S/C25H22F3N3O/c1-3-21(27)20-9-16(26)7-14(11-29)18(20)8-15-12-31-24(17-5-4-6-30-13(17)2)23-19(15)10-22(28)25(23)32/h4-7,9,12,21-22,25,32H,3,8,10H2,1-2H3
• InChIKey: XBTCOSJWXDPIBU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 69.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile?

The IUPAC name of 5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile (CID 156859219) is 5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile.

What is the SMILES notation for 5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile?

The canonical SMILES for 5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile is CCC(F)c1cc(F)cc(C#N)c1Cc1cnc(-c2cccnc2C)c2c1CC(F)C2O.

What is the InChIKey of 5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile?

The InChIKey is XBTCOSJWXDPIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O/c1-3-21(27)20-9-16(26)7-14(11-29)18(20)8-15-12-31-24(17-5-4-6-30-13(17)2)23-19(15)10-22(28)25(23)32/h4-7,9,12,21-22,25,32H,3,8,10H2,1-2H3.

What are the key properties of 5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile?

5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile has a molecular weight of 437.47 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[[6-fluoro-7-hydroxy-1-(2-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]methyl]-3-(1-fluoropropyl)benzonitrile is sourced from PubChem (CID 156859219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).