(2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C24H32FN7O2 — CID 139463588

About (2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463588) has the molecular formula C24H32FN7O2 and a molecular weight of 469.57 g/mol. Its IUPAC name is (2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139463588
• Molecular Formula: C24H32FN7O2
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.26
• IUPAC Name: (2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: N#Cc1nccnc1N[C@@H](CCN(CCCF)CCCCc1ccc2c(n1)NCCC2)C(=O)O
• InChI: InChI=1S/C24H32FN7O2/c25-10-4-15-32(14-2-1-6-19-8-7-18-5-3-11-28-22(18)30-19)16-9-20(24(33)34)31-23-21(17-26)27-12-13-29-23/h7-8,12-13,20H,1-6,9-11,14-16H2,(H,28,30)(H,29,31)(H,33,34)/t20-/m0/s1
• InChIKey: BQWKSYQEVQAIOY-FQEVSTJZSA-N
• XLogP: 3.04
• TPSA: 127.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463588) is (2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

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

The canonical SMILES for (2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is N#Cc1nccnc1N[C@@H](CCN(CCCF)CCCCc1ccc2c(n1)NCCC2)C(=O)O.

What is the InChIKey of (2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The InChIKey is BQWKSYQEVQAIOY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32FN7O2/c25-10-4-15-32(14-2-1-6-19-8-7-18-5-3-11-28-22(18)30-19)16-9-20(24(33)34)31-23-21(17-26)27-12-13-29-23/h7-8,12-13,20H,1-6,9-11,14-16H2,(H,28,30)(H,29,31)(H,33,34)/t20-/m0/s1.

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

(2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 469.57 g/mol, XLogP of 3.04, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).