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

C28H34FN3O5S — CID 46176074

IUPACN-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3cc(CN4CCCC4)ccc3F)co2)c(C)c1
InChIInChI=1S/C28H34FN3O5S/c1-19-11-24(36-4)12-20(2)27(19)38(34,35)31(3)17-25-14-23(18-37-25)28(33)30-15-22-13-21(7-8-26(22)29)16-32-9-5-6-10-32/h7-8,11-14,18H,5-6,9-10,15-17H2,1-4H3,(H,30,33)
InChIKeyCHNXYZVTQMPMJF-UHFFFAOYSA-N
MW543.66 g/mol
LogP4.39
Rot. Bonds10

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

N-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide (PubChem CID 46176074) has the molecular formula C28H34FN3O5S and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
PubChem CID46176074
Molecular FormulaC28H34FN3O5S
Molecular Weight543.66 g/mol
Exact Mass543.22
IUPAC NameN-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3cc(CN4CCCC4)ccc3F)co2)c(C)c1
InChIInChI=1S/C28H34FN3O5S/c1-19-11-24(36-4)12-20(2)27(19)38(34,35)31(3)17-25-14-23(18-37-25)28(33)30-15-22-13-21(7-8-26(22)29)16-32-9-5-6-10-32/h7-8,11-14,18H,5-6,9-10,15-17H2,1-4H3,(H,30,33)
InChIKeyCHNXYZVTQMPMJF-UHFFFAOYSA-N
XLogP4.39
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?
The IUPAC name of N-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide (CID 46176074) is N-[[2-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-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?
The canonical SMILES for N-[[2-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(CN4CCCC4)ccc3F)co2)c(C)c1.
What is the InChIKey of N-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?
The InChIKey is CHNXYZVTQMPMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5S/c1-19-11-24(36-4)12-20(2)27(19)38(34,35)31(3)17-25-14-23(18-37-25)28(33)30-15-22-13-21(7-8-26(22)29)16-32-9-5-6-10-32/h7-8,11-14,18H,5-6,9-10,15-17H2,1-4H3,(H,30,33).
What are the key properties of N-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?
N-[[2-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-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide is sourced from PubChem (CID 46176074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).