N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide

C28H34FN3O5S — CID 58393144

About N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide

N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide (PubChem CID 58393144) has the molecular formula C28H34FN3O5S and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
• PubChem CID: 58393144
• Molecular Formula: C28H34FN3O5S
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.22
• IUPAC Name: N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3cc(F)cc(CN4CCCC4)c3)co2)c(C)c1
• InChI: InChI=1S/C28H34FN3O5S/c1-19-9-25(36-4)10-20(2)27(19)38(34,35)31(3)17-26-14-23(18-37-26)28(33)30-15-21-11-22(13-24(29)12-21)16-32-7-5-6-8-32/h9-14,18H,5-8,15-17H2,1-4H3,(H,30,33)
• InChIKey: CRXOXMIPBVSCDA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?

The IUPAC name of N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide (CID 58393144) is N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide.

What is the SMILES notation for N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?

The canonical SMILES for N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3cc(F)cc(CN4CCCC4)c3)co2)c(C)c1.

What is the InChIKey of N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?

The InChIKey is CRXOXMIPBVSCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5S/c1-19-9-25(36-4)10-20(2)27(19)38(34,35)31(3)17-26-14-23(18-37-26)28(33)30-15-21-11-22(13-24(29)12-21)16-32-7-5-6-8-32/h9-14,18H,5-8,15-17H2,1-4H3,(H,30,33).

What are the key properties of N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?

N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide is sourced from PubChem (CID 58393144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).