3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile

C29H31N5O — CID 129285901

About 3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile

3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile (PubChem CID 129285901) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile
• PubChem CID: 129285901
• Molecular Formula: C29H31N5O
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.25
• IUPAC Name: 3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile
• SMILES: CC1(Cn2cc(-c3cc4c(nc3-c3ccc5c(c3)C(=O)N(CCC#N)C5)CCC4)cn2)CCCC1
• InChI: InChI=1S/C29H31N5O/c1-29(10-2-3-11-29)19-34-18-23(16-31-34)24-14-20-6-4-7-26(20)32-27(24)21-8-9-22-17-33(13-5-12-30)28(35)25(22)15-21/h8-9,14-16,18H,2-7,10-11,13,17,19H2,1H3
• InChIKey: RGMFWYJNUWFLSK-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 74.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile?

The IUPAC name of 3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile (CID 129285901) is 3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile.

What is the SMILES notation for 3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile?

The canonical SMILES for 3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile is CC1(Cn2cc(-c3cc4c(nc3-c3ccc5c(c3)C(=O)N(CCC#N)C5)CCC4)cn2)CCCC1.

What is the InChIKey of 3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile?

The InChIKey is RGMFWYJNUWFLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-29(10-2-3-11-29)19-34-18-23(16-31-34)24-14-20-6-4-7-26(20)32-27(24)21-8-9-22-17-33(13-5-12-30)28(35)25(22)15-21/h8-9,14-16,18H,2-7,10-11,13,17,19H2,1H3.

What are the key properties of 3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile?

3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile has a molecular weight of 465.60 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile is sourced from PubChem (CID 129285901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).