N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide

C27H35ClF3N3O7S — CID 122503443

About N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide

N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (PubChem CID 122503443) has the molecular formula C27H35ClF3N3O7S and a molecular weight of 638.11 g/mol. Its IUPAC name is N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• PubChem CID: 122503443
• Molecular Formula: C27H35ClF3N3O7S
• Molecular Weight: 638.11 g/mol
• Exact Mass: 637.18
• IUPAC Name: N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• SMILES: CC[C@]1(NS(=O)C(C)(C)C)COc2c1cc([C@](O)(CNC(=O)c1ccc(OC[C@@H](C)O)c(OC)c1)C(F)(F)F)nc2Cl
• InChI: InChI=1S/C27H35ClF3N3O7S/c1-7-25(34-42(38)24(3,4)5)14-41-21-17(25)11-20(33-22(21)28)26(37,27(29,30)31)13-32-23(36)16-8-9-18(19(10-16)39-6)40-12-15(2)35/h8-11,15,34-35,37H,7,12-14H2,1-6H3,(H,32,36)/t15-,25+,26-,42?/m1/s1
• InChIKey: WMJAEPAAIPKCAF-ZKKZEKJGSA-N
• XLogP: 3.73
• TPSA: 139.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.11
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
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-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The IUPAC name of N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (CID 122503443) is N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

What is the SMILES notation for N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The canonical SMILES for N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is CC[C@]1(NS(=O)C(C)(C)C)COc2c1cc([C@](O)(CNC(=O)c1ccc(OC[C@@H](C)O)c(OC)c1)C(F)(F)F)nc2Cl.

What is the InChIKey of N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The InChIKey is WMJAEPAAIPKCAF-ZKKZEKJGSA-N. The full InChI is InChI=1S/C27H35ClF3N3O7S/c1-7-25(34-42(38)24(3,4)5)14-41-21-17(25)11-20(33-22(21)28)26(37,27(29,30)31)13-32-23(36)16-8-9-18(19(10-16)39-6)40-12-15(2)35/h8-11,15,34-35,37H,7,12-14H2,1-6H3,(H,32,36)/t15-,25+,26-,42?/m1/s1.

What are the key properties of N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide has a molecular weight of 638.11 g/mol, XLogP of 3.73, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is sourced from PubChem (CID 122503443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).