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

C24H31F2N7O2 — CID 139464260

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

2-[(3-cyanopyrazin-2-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139464260) has the molecular formula C24H31F2N7O2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[(3-cyanopyrazin-2-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 2-[(3-cyanopyrazin-2-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139464260
• Molecular Formula: C24H31F2N7O2
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.25
• IUPAC Name: 2-[(3-cyanopyrazin-2-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: N#Cc1nccnc1NC(CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)C(=O)O
• InChI: InChI=1S/C24H31F2N7O2/c25-21(26)9-15-33(13-2-1-5-18-7-6-17-4-3-10-29-22(17)31-18)14-8-19(24(34)35)32-23-20(16-27)28-11-12-30-23/h6-7,11-12,19,21H,1-5,8-10,13-15H2,(H,29,31)(H,30,32)(H,34,35)
• InChIKey: OYPVQOPSRPCWMV-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 127.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	3.34
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 2-[(3-cyanopyrazin-2-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of 2-[(3-cyanopyrazin-2-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139464260) is 2-[(3-cyanopyrazin-2-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

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

The canonical SMILES for 2-[(3-cyanopyrazin-2-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is N#Cc1nccnc1NC(CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)C(=O)O.

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

The InChIKey is OYPVQOPSRPCWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N7O2/c25-21(26)9-15-33(13-2-1-5-18-7-6-17-4-3-10-29-22(17)31-18)14-8-19(24(34)35)32-23-20(16-27)28-11-12-30-23/h6-7,11-12,19,21H,1-5,8-10,13-15H2,(H,29,31)(H,30,32)(H,34,35).

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

2-[(3-cyanopyrazin-2-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 487.56 g/mol, XLogP of 3.34, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyanopyrazin-2-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139464260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).