N-[(3S)-7-chloro-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

C₂₈H₃₆ClF₃N₂O₇S — CID 158515878

About N-[(3S)-7-chloro-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-chloro-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 158515878) has the molecular formula C₂₈H₃₆ClF₃N₂O₇S and a molecular weight of 637.12 g/mol. Its IUPAC name is N-[(3S)-7-chloro-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-chloro-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: 158515878
• Molecular Formula: C₂₈H₃₆ClF₃N₂O₇S
• Molecular Weight: 637.12 g/mol
• Exact Mass: 636.19
• IUPAC Name: N-[(3S)-7-chloro-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(Cl)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc(OC)c1CCCO
• InChI: InChI=1S/C28H36ClF3N2O7S/c1-25(2,3)42(38)34-26(4)15-41-23-18(26)14-22(33-24(23)29)27(37,28(30,31)32)10-9-19(36)16-12-20(39-5)17(8-7-11-35)21(13-16)40-6/h12-14,34-35,37H,7-11,15H2,1-6H3/t26-,27-,42?/m1/s1
• InChIKey: MFWREUAJKBWQSG-GXGAZIHJSA-N
• XLogP: 4.75
• TPSA: 127.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.12
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-chloro-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-chloro-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 158515878) is N-[(3S)-7-chloro-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-chloro-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-chloro-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(Cl)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-chloro-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 MFWREUAJKBWQSG-GXGAZIHJSA-N. The full InChI is InChI=1S/C28H36ClF3N2O7S/c1-25(2,3)42(38)34-26(4)15-41-23-18(26)14-22(33-24(23)29)27(37,28(30,31)32)10-9-19(36)16-12-20(39-5)17(8-7-11-35)21(13-16)40-6/h12-14,34-35,37H,7-11,15H2,1-6H3/t26-,27-,42?/m1/s1.

What are the key properties of N-[(3S)-7-chloro-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-chloro-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 637.12 g/mol, XLogP of 4.75, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-7-chloro-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 158515878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158515878 — identifiers, structure, computed properties (public domain)

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