2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

C26H31N5O4 — CID 171833257

About 2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (PubChem CID 171833257) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• PubChem CID: 171833257
• Molecular Formula: C26H31N5O4
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.24
• IUPAC Name: 2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• SMILES: N#Cc1cncc(C2(C(=O)NC(CCOCCCCc3ccc4c(n3)NCCC4)C(=O)O)CC2)c1
• InChI: InChI=1S/C26H31N5O4/c27-15-18-14-20(17-28-16-18)26(9-10-26)25(34)31-22(24(32)33)8-13-35-12-2-1-5-21-7-6-19-4-3-11-29-23(19)30-21/h6-7,14,16-17,22H,1-5,8-13H2,(H,29,30)(H,31,34)(H,32,33)
• InChIKey: BPTVEOLAVFBUCN-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 137.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The IUPAC name of 2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (CID 171833257) is 2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

What is the SMILES notation for 2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The canonical SMILES for 2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is N#Cc1cncc(C2(C(=O)NC(CCOCCCCc3ccc4c(n3)NCCC4)C(=O)O)CC2)c1.

What is the InChIKey of 2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The InChIKey is BPTVEOLAVFBUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c27-15-18-14-20(17-28-16-18)26(9-10-26)25(34)31-22(24(32)33)8-13-35-12-2-1-5-21-7-6-19-4-3-11-29-23(19)30-21/h6-7,14,16-17,22H,1-5,8-13H2,(H,29,30)(H,31,34)(H,32,33).

What are the key properties of 2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid has a molecular weight of 477.57 g/mol, XLogP of 2.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 171833257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).