N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

C32H32F4N4O6S — CID 165436708

About N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (PubChem CID 165436708) has the molecular formula C32H32F4N4O6S and a molecular weight of 676.69 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
• PubChem CID: 165436708
• Molecular Formula: C32H32F4N4O6S
• Molecular Weight: 676.69 g/mol
• Exact Mass: 676.20
• IUPAC Name: N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(NS(=O)(=O)C(C)(C)C)C(F)(F)F)cc2cccnc12
• InChI: InChI=1S/C32H32F4N4O6S/c1-29(2,3)47(43,44)40-31(32(34,35)36)17-46-27-22(31)15-24(39-26(27)18-8-10-21(33)11-9-18)30(4,42)16-38-28(41)20-13-19-7-6-12-37-25(19)23(14-20)45-5/h6-15,40,42H,16-17H2,1-5H3,(H,38,41)/t30-,31-/m0/s1
• InChIKey: PQTAWGNKZLDMSJ-CONSDPRKSA-N
• XLogP: 4.95
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

The IUPAC name of N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (CID 165436708) is N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.

What is the SMILES notation for N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

The canonical SMILES for N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(NS(=O)(=O)C(C)(C)C)C(F)(F)F)cc2cccnc12.

What is the InChIKey of N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

The InChIKey is PQTAWGNKZLDMSJ-CONSDPRKSA-N. The full InChI is InChI=1S/C32H32F4N4O6S/c1-29(2,3)47(43,44)40-31(32(34,35)36)17-46-27-22(31)15-24(39-26(27)18-8-10-21(33)11-9-18)30(4,42)16-38-28(41)20-13-19-7-6-12-37-25(19)23(14-20)45-5/h6-15,40,42H,16-17H2,1-5H3,(H,38,41)/t30-,31-/m0/s1.

What are the key properties of N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide has a molecular weight of 676.69 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 165436708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).