N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide

C32H37F2N3O7S — CID 134318776

About N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide

N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide (PubChem CID 134318776) has the molecular formula C32H37F2N3O7S and a molecular weight of 645.73 g/mol. Its IUPAC name is N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide
• PubChem CID: 134318776
• Molecular Formula: C32H37F2N3O7S
• Molecular Weight: 645.73 g/mol
• Exact Mass: 645.23
• IUPAC Name: N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(O)(F)c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)NS(=O)C(C)(C)C)ccc1OC1CC(O)C1
• InChI: InChI=1S/C32H37F2N3O7S/c1-30(2,3)45(41)37-31(4)17-43-28-23(31)15-26(36-27(28)18-6-9-20(33)10-7-18)32(34,40)16-35-29(39)19-8-11-24(25(12-19)42-5)44-22-13-21(38)14-22/h6-12,15,21-22,37-38,40H,13-14,16-17H2,1-5H3,(H,35,39)
• InChIKey: FBIVPKCAHSSPSE-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 139.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.73
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide?

The IUPAC name of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide (CID 134318776) is N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide.

What is the SMILES notation for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide?

The canonical SMILES for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide is COc1cc(C(=O)NCC(O)(F)c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)NS(=O)C(C)(C)C)ccc1OC1CC(O)C1.

What is the InChIKey of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide?

The InChIKey is FBIVPKCAHSSPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N3O7S/c1-30(2,3)45(41)37-31(4)17-43-28-23(31)15-26(36-27(28)18-6-9-20(33)10-7-18)32(34,40)16-35-29(39)19-8-11-24(25(12-19)42-5)44-22-13-21(38)14-22/h6-12,15,21-22,37-38,40H,13-14,16-17H2,1-5H3,(H,35,39).

What are the key properties of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide?

N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide has a molecular weight of 645.73 g/mol, XLogP of 4.00, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-fluoro-2-hydroxyethyl]-4-(3-hydroxycyclobutyl)oxy-3-methoxybenzamide is sourced from PubChem (CID 134318776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).