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

C25H31F2N7O2 — CID 139463350

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

2-[(3-cyanopyrazin-2-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463350) has the molecular formula C25H31F2N7O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[(3-cyanopyrazin-2-yl)amino]-4-[(3,3-difluorocyclobutyl)-[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-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139463350
• Molecular Formula: C25H31F2N7O2
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.25
• IUPAC Name: 2-[(3-cyanopyrazin-2-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: N#Cc1nccnc1NC(CCN(CCCCc1ccc2c(n1)NCCC2)C1CC(F)(F)C1)C(=O)O
• InChI: InChI=1S/C25H31F2N7O2/c26-25(27)14-19(15-25)34(12-2-1-5-18-7-6-17-4-3-9-30-22(17)32-18)13-8-20(24(35)36)33-23-21(16-28)29-10-11-31-23/h6-7,10-11,19-20H,1-5,8-9,12-15H2,(H,30,32)(H,31,33)(H,35,36)
• InChIKey: MKGHPWDNNOZKRT-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 127.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	3.48
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-difluorocyclobutyl)-[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-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463350) is 2-[(3-cyanopyrazin-2-yl)amino]-4-[(3,3-difluorocyclobutyl)-[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-difluorocyclobutyl)-[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-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is N#Cc1nccnc1NC(CCN(CCCCc1ccc2c(n1)NCCC2)C1CC(F)(F)C1)C(=O)O.

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

The InChIKey is MKGHPWDNNOZKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O2/c26-25(27)14-19(15-25)34(12-2-1-5-18-7-6-17-4-3-9-30-22(17)32-18)13-8-20(24(35)36)33-23-21(16-28)29-10-11-31-23/h6-7,10-11,19-20H,1-5,8-9,12-15H2,(H,30,32)(H,31,33)(H,35,36).

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

2-[(3-cyanopyrazin-2-yl)amino]-4-[(3,3-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 499.57 g/mol, XLogP of 3.48, 12 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-difluorocyclobutyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).