4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid

C31H40FN5O3 — CID 139463567

About 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid

4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid (PubChem CID 139463567) has the molecular formula C31H40FN5O3 and a molecular weight of 549.69 g/mol. Its IUPAC name is 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid
• PubChem CID: 139463567
• Molecular Formula: C31H40FN5O3
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.31
• IUPAC Name: 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid
• SMILES: COCC(F)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ccc(-c2ccccc2)cn1)C(=O)O
• InChI: InChI=1S/C31H40FN5O3/c1-40-22-26(32)21-37(18-6-5-11-27-14-12-24-10-7-17-33-30(24)35-27)19-16-28(31(38)39)36-29-15-13-25(20-34-29)23-8-3-2-4-9-23/h2-4,8-9,12-15,20,26,28H,5-7,10-11,16-19,21-22H2,1H3,(H,33,35)(H,34,36)(H,38,39)
• InChIKey: HCMYYRIKIGKIQG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	5.07
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 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid?

The IUPAC name of 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid (CID 139463567) is 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid.

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

The canonical SMILES for 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid is COCC(F)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ccc(-c2ccccc2)cn1)C(=O)O.

What is the InChIKey of 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid?

The InChIKey is HCMYYRIKIGKIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O3/c1-40-22-26(32)21-37(18-6-5-11-27-14-12-24-10-7-17-33-30(24)35-27)19-16-28(31(38)39)36-29-15-13-25(20-34-29)23-8-3-2-4-9-23/h2-4,8-9,12-15,20,26,28H,5-7,10-11,16-19,21-22H2,1H3,(H,33,35)(H,34,36)(H,38,39).

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

4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid has a molecular weight of 549.69 g/mol, XLogP of 5.07, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 139463567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).