(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid

C28H34F2N6O2 — CID 139464176

About (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid

(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139464176) has the molecular formula C28H34F2N6O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
• PubChem CID: 139464176
• Molecular Formula: C28H34F2N6O2
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1cc(-c2ccccc2)ncn1
• InChI: InChI=1S/C28H34F2N6O2/c29-25(30)18-36(15-5-4-10-22-12-11-21-9-6-14-31-27(21)34-22)16-13-23(28(37)38)35-26-17-24(32-19-33-26)20-7-2-1-3-8-20/h1-3,7-8,11-12,17,19,23,25H,4-6,9-10,13-16,18H2,(H,31,34)(H,37,38)(H,32,33,35)/t23-/m0/s1
• InChIKey: BXXJFFAICZKXBP-QHCPKHFHSA-N
• XLogP: 4.74
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.74
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 (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid?

The IUPAC name of (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid (CID 139464176) is (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid.

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

The canonical SMILES for (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1cc(-c2ccccc2)ncn1.

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

The InChIKey is BXXJFFAICZKXBP-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34F2N6O2/c29-25(30)18-36(15-5-4-10-22-12-11-21-9-6-14-31-27(21)34-22)16-13-23(28(37)38)35-26-17-24(32-19-33-26)20-7-2-1-3-8-20/h1-3,7-8,11-12,17,19,23,25H,4-6,9-10,13-16,18H2,(H,31,34)(H,37,38)(H,32,33,35)/t23-/m0/s1.

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

(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 524.62 g/mol, XLogP of 4.74, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139464176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).