(3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one

C26H36F5N6O3+ — CID 174207392

About (3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one

(3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one (PubChem CID 174207392) has the molecular formula C26H36F5N6O3+ and a molecular weight of 575.60 g/mol. Its IUPAC name is (3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one.

Molecular Properties

• Compound Name: (3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one
• PubChem CID: 174207392
• Molecular Formula: C26H36F5N6O3+
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.28
• IUPAC Name: (3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one
• SMILES: CC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Nc1ncc(C(F)(F)F)c[n+]1O
• InChI: InChI=1S/C26H35F5N6O3/c1-18(38)22(35-25-33-15-20(16-37(25)39)26(29,30)31)9-12-36(13-14-40-17-23(27)28)11-3-2-6-21-8-7-19-5-4-10-32-24(19)34-21/h7-8,15-16,22-23,39H,2-6,9-14,17H2,1H3,(H,32,34)/p+1/t22-/m0/s1
• InChIKey: ITCHWLKRVWEOIY-QFIPXVFZSA-O
• XLogP: 3.74
• TPSA: 103.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one?

The IUPAC name of (3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one (CID 174207392) is (3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one.

What is the SMILES notation for (3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one?

The canonical SMILES for (3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one is CC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Nc1ncc(C(F)(F)F)c[n+]1O.

What is the InChIKey of (3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one?

The InChIKey is ITCHWLKRVWEOIY-QFIPXVFZSA-O. The full InChI is InChI=1S/C26H35F5N6O3/c1-18(38)22(35-25-33-15-20(16-37(25)39)26(29,30)31)9-12-36(13-14-40-17-23(27)28)11-3-2-6-21-8-7-19-5-4-10-32-24(19)34-21/h7-8,15-16,22-23,39H,2-6,9-14,17H2,1H3,(H,32,34)/p+1/t22-/m0/s1.

What are the key properties of (3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one?

(3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one has a molecular weight of 575.60 g/mol, XLogP of 3.74, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[[1-hydroxy-5-(trifluoromethyl)pyrimidin-1-ium-2-yl]amino]pentan-2-one is sourced from PubChem (CID 174207392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).