APRUAPSIJAMGDL-UHFFFAOYSA-N

C₃₅H₂₆ClF₅N₆O₄S — CID 157191046

About APRUAPSIJAMGDL-UHFFFAOYSA-N

APRUAPSIJAMGDL-UHFFFAOYSA-N (PubChem CID 157191046) has the molecular formula C₃₅H₂₆ClF₅N₆O₄S and a molecular weight of 757.14 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-N-(2-methylsulfonylethyl)-1,7-naphthyridine-3-carboxamide;5-(2-fluorophenyl)-N-(2,2,2-trifluoroethyl)-1,7-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: APRUAPSIJAMGDL-UHFFFAOYSA-N
• PubChem CID: 157191046
• Molecular Formula: C₃₅H₂₆ClF₅N₆O₄S
• Molecular Weight: 757.14 g/mol
• Exact Mass: 756.13
• IUPAC Name: 5-(4-chloro-2-fluorophenyl)-N-(2-methylsulfonylethyl)-1,7-naphthyridine-3-carboxamide;5-(2-fluorophenyl)-N-(2,2,2-trifluoroethyl)-1,7-naphthyridine-3-carboxamide
• SMILES: CS(=O)(=O)CCNC(=O)c1cnc2cncc(-c3ccc(Cl)cc3F)c2c1.O=C(NCC(F)(F)F)c1cnc2cncc(-c3ccccc3F)c2c1
• InChI: InChI=1S/C18H15ClFN3O3S.C17H11F4N3O/c1-27(25,26)5-4-22-18(24)11-6-14-15(9-21-10-17(14)23-8-11)13-3-2-12(19)7-16(13)20;18-14-4-2-1-3-11(14)13-7-22-8-15-12(13)5-10(6-23-15)16(25)24-9-17(19,20)21/h2-3,6-10H,4-5H2,1H3,(H,22,24);1-8H,9H2,(H,24,25)
• InChIKey: APRUAPSIJAMGDL-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 143.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.14
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of APRUAPSIJAMGDL-UHFFFAOYSA-N?

The IUPAC name of APRUAPSIJAMGDL-UHFFFAOYSA-N (CID 157191046) is 5-(4-chloro-2-fluorophenyl)-N-(2-methylsulfonylethyl)-1,7-naphthyridine-3-carboxamide;5-(2-fluorophenyl)-N-(2,2,2-trifluoroethyl)-1,7-naphthyridine-3-carboxamide.

What is the SMILES notation for APRUAPSIJAMGDL-UHFFFAOYSA-N?

The canonical SMILES for APRUAPSIJAMGDL-UHFFFAOYSA-N is CS(=O)(=O)CCNC(=O)c1cnc2cncc(-c3ccc(Cl)cc3F)c2c1.O=C(NCC(F)(F)F)c1cnc2cncc(-c3ccccc3F)c2c1.

What is the InChIKey of APRUAPSIJAMGDL-UHFFFAOYSA-N?

The InChIKey is APRUAPSIJAMGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O3S.C17H11F4N3O/c1-27(25,26)5-4-22-18(24)11-6-14-15(9-21-10-17(14)23-8-11)13-3-2-12(19)7-16(13)20;18-14-4-2-1-3-11(14)13-7-22-8-15-12(13)5-10(6-23-15)16(25)24-9-17(19,20)21/h2-3,6-10H,4-5H2,1H3,(H,22,24);1-8H,9H2,(H,24,25).

What are the key properties of APRUAPSIJAMGDL-UHFFFAOYSA-N?

APRUAPSIJAMGDL-UHFFFAOYSA-N has a molecular weight of 757.14 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for APRUAPSIJAMGDL-UHFFFAOYSA-N is sourced from PubChem (CID 157191046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157191046 — identifiers, structure, computed properties (public domain)

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