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

C23H29F2N7O2 — CID 139463676

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

(2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463676) has the molecular formula C23H29F2N7O2 and a molecular weight of 473.53 g/mol. Its IUPAC name is (2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[2,2-difluoroethyl-[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-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139463676
• Molecular Formula: C23H29F2N7O2
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.24
• IUPAC Name: (2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: N#Cc1nccnc1N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)C(=O)O
• InChI: InChI=1S/C23H29F2N7O2/c24-20(25)15-32(12-2-1-5-17-7-6-16-4-3-9-28-21(16)30-17)13-8-18(23(33)34)31-22-19(14-26)27-10-11-29-22/h6-7,10-11,18,20H,1-5,8-9,12-13,15H2,(H,28,30)(H,29,31)(H,33,34)/t18-/m0/s1
• InChIKey: VGICWPKZTPEQQJ-SFHVURJKSA-N
• XLogP: 2.95
• TPSA: 127.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	2.95
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-[2,2-difluoroethyl-[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-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463676) is (2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[2,2-difluoroethyl-[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-[2,2-difluoroethyl-[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-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is N#Cc1nccnc1N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)C(=O)O.

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

The InChIKey is VGICWPKZTPEQQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29F2N7O2/c24-20(25)15-32(12-2-1-5-17-7-6-16-4-3-9-28-21(16)30-17)13-8-18(23(33)34)31-22-19(14-26)27-10-11-29-22/h6-7,10-11,18,20H,1-5,8-9,12-13,15H2,(H,28,30)(H,29,31)(H,33,34)/t18-/m0/s1.

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

(2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 473.53 g/mol, XLogP of 2.95, 13 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-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).