N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide

C34H40F4N2O7S — CID 159966612

About N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide

N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 159966612) has the molecular formula C34H40F4N2O7S and a molecular weight of 696.76 g/mol. Its IUPAC name is N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 159966612
• Molecular Formula: C34H40F4N2O7S
• Molecular Weight: 696.76 g/mol
• Exact Mass: 696.25
• IUPAC Name: N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
• SMILES: COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc(OC)c1CCCO
• InChI: InChI=1S/C34H40F4N2O7S/c1-31(2,3)48(44)40-32(4)19-47-30-24(32)18-28(39-29(30)20-9-11-22(35)12-10-20)33(43,34(36,37)38)14-13-25(42)21-16-26(45-5)23(8-7-15-41)27(17-21)46-6/h9-12,16-18,40-41,43H,7-8,13-15,19H2,1-6H3/t32-,33-,48?/m1/s1
• InChIKey: YFGBDNHAADIFJH-VQWCURFZSA-N
• XLogP: 5.90
• TPSA: 127.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.76
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide (CID 159966612) is N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide is COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc(OC)c1CCCO.

What is the InChIKey of N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is YFGBDNHAADIFJH-VQWCURFZSA-N. The full InChI is InChI=1S/C34H40F4N2O7S/c1-31(2,3)48(44)40-32(4)19-47-30-24(32)18-28(39-29(30)20-9-11-22(35)12-10-20)33(43,34(36,37)38)14-13-25(42)21-16-26(45-5)23(8-7-15-41)27(17-21)46-6/h9-12,16-18,40-41,43H,7-8,13-15,19H2,1-6H3/t32-,33-,48?/m1/s1.

What are the key properties of N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?

N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 696.76 g/mol, XLogP of 5.90, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-[4-(3-hydroxypropyl)-3,5-dimethoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 159966612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).