7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid

C27H27F3N4O4S — CID 164878031

About 7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid

7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid (PubChem CID 164878031) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is 7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid
• PubChem CID: 164878031
• Molecular Formula: C27H27F3N4O4S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.17
• IUPAC Name: 7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid
• SMILES: O=C(O)c1nccc2c1CN(c1ccc(S(=O)(=O)C3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc1)CC2
• InChI: InChI=1S/C27H27F3N4O4S/c28-27(29,30)18-1-10-24(32-15-18)33-19-2-6-21(7-3-19)39(37,38)22-8-4-20(5-9-22)34-14-12-17-11-13-31-25(26(35)36)23(17)16-34/h1,4-5,8-11,13,15,19,21H,2-3,6-7,12,14,16H2,(H,32,33)(H,35,36)
• InChIKey: KTMYSZOOWRFEAZ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid?

The IUPAC name of 7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid (CID 164878031) is 7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid.

What is the SMILES notation for 7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid?

The canonical SMILES for 7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid is O=C(O)c1nccc2c1CN(c1ccc(S(=O)(=O)C3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc1)CC2.

What is the InChIKey of 7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid?

The InChIKey is KTMYSZOOWRFEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c28-27(29,30)18-1-10-24(32-15-18)33-19-2-6-21(7-3-19)39(37,38)22-8-4-20(5-9-22)34-14-12-17-11-13-31-25(26(35)36)23(17)16-34/h1,4-5,8-11,13,15,19,21H,2-3,6-7,12,14,16H2,(H,32,33)(H,35,36).

What are the key properties of 7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid?

7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid has a molecular weight of 560.60 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid is sourced from PubChem (CID 164878031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).