2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile

C26H33N5O — CID 175123990

About 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile

2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile (PubChem CID 175123990) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile
• PubChem CID: 175123990
• Molecular Formula: C26H33N5O
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.27
• IUPAC Name: 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile
• SMILES: N#CC(c1cccnc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCN3)C1
• InChI: InChI=1S/C26H33N5O/c27-17-25(22-6-3-14-29-26(22)19-8-9-19)31-15-12-21(18-31)32-16-2-1-5-20-10-11-23-24(30-20)7-4-13-28-23/h3,6,10-11,14,19,21,25,28H,1-2,4-5,7-9,12-13,15-16,18H2/t21-,25?/m1/s1
• InChIKey: AJSZRNFKMMXQTQ-JGKWMGOWSA-N
• XLogP: 4.39
• TPSA: 74.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile?

The IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile (CID 175123990) is 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile.

What is the SMILES notation for 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile?

The canonical SMILES for 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile is N#CC(c1cccnc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCN3)C1.

What is the InChIKey of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile?

The InChIKey is AJSZRNFKMMXQTQ-JGKWMGOWSA-N. The full InChI is InChI=1S/C26H33N5O/c27-17-25(22-6-3-14-29-26(22)19-8-9-19)31-15-12-21(18-31)32-16-2-1-5-20-10-11-23-24(30-20)7-4-13-28-23/h3,6,10-11,14,19,21,25,28H,1-2,4-5,7-9,12-13,15-16,18H2/t21-,25?/m1/s1.

What are the key properties of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile?

2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile has a molecular weight of 431.58 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 175123990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).