(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid

C31H39F2N5O3 — CID 139463598

About (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid

(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid (PubChem CID 139463598) has the molecular formula C31H39F2N5O3 and a molecular weight of 567.68 g/mol. Its IUPAC name is (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid
• PubChem CID: 139463598
• Molecular Formula: C31H39F2N5O3
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.30
• IUPAC Name: (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Nc1cc(-c2ccccc2)ccn1
• InChI: InChI=1S/C31H39F2N5O3/c32-28(33)22-41-20-19-38(17-5-4-10-26-12-11-24-9-6-15-35-30(24)36-26)18-14-27(31(39)40)37-29-21-25(13-16-34-29)23-7-2-1-3-8-23/h1-3,7-8,11-13,16,21,27-28H,4-6,9-10,14-15,17-20,22H2,(H,34,37)(H,35,36)(H,39,40)/t27-/m0/s1
• InChIKey: JAGIISNCZVBQPV-MHZLTWQESA-N
• XLogP: 5.36
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.36
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 (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid?

The IUPAC name of (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid (CID 139463598) is (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid.

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

The canonical SMILES for (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Nc1cc(-c2ccccc2)ccn1.

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

The InChIKey is JAGIISNCZVBQPV-MHZLTWQESA-N. The full InChI is InChI=1S/C31H39F2N5O3/c32-28(33)22-41-20-19-38(17-5-4-10-26-12-11-24-9-6-15-35-30(24)36-26)18-14-27(31(39)40)37-29-21-25(13-16-34-29)23-7-2-1-3-8-23/h1-3,7-8,11-13,16,21,27-28H,4-6,9-10,14-15,17-20,22H2,(H,34,37)(H,35,36)(H,39,40)/t27-/m0/s1.

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

(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid has a molecular weight of 567.68 g/mol, XLogP of 5.36, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 139463598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).