6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile

C29H28F3N5O — CID 71137186

About 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile

6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile (PubChem CID 71137186) has the molecular formula C29H28F3N5O and a molecular weight of 519.57 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
• PubChem CID: 71137186
• Molecular Formula: C29H28F3N5O
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.22
• IUPAC Name: 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile
• SMILES: Cc1cc2c(-c3cc(C#N)c(N4CCN(C(=O)CC(F)(F)F)[C@H](C5CC5)C4)nc3C3CC3)cccc2cn1
• InChI: InChI=1S/C29H28F3N5O/c1-17-11-23-20(15-34-17)3-2-4-22(23)24-12-21(14-33)28(35-27(24)19-7-8-19)36-9-10-37(25(16-36)18-5-6-18)26(38)13-29(30,31)32/h2-4,11-12,15,18-19,25H,5-10,13,16H2,1H3/t25-/m0/s1
• InChIKey: OSWFJYUPIONZLI-VWLOTQADSA-N
• XLogP: 5.73
• TPSA: 73.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile?

The IUPAC name of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile (CID 71137186) is 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile?

The canonical SMILES for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile is Cc1cc2c(-c3cc(C#N)c(N4CCN(C(=O)CC(F)(F)F)[C@H](C5CC5)C4)nc3C3CC3)cccc2cn1.

What is the InChIKey of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile?

The InChIKey is OSWFJYUPIONZLI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28F3N5O/c1-17-11-23-20(15-34-17)3-2-4-22(23)24-12-21(14-33)28(35-27(24)19-7-8-19)36-9-10-37(25(16-36)18-5-6-18)26(38)13-29(30,31)32/h2-4,11-12,15,18-19,25H,5-10,13,16H2,1H3/t25-/m0/s1.

What are the key properties of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile?

6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile has a molecular weight of 519.57 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-5-(3-methylisoquinolin-5-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 71137186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).