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

C29H36FN3O5S — CID 58393322

IUPACN-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)N(C)Cc3cc(F)cc(CN4CCCC4)c3)co2)c(C)c1
InChIInChI=1S/C29H36FN3O5S/c1-20-10-26(37-5)11-21(2)28(20)39(35,36)32(4)18-27-15-24(19-38-27)29(34)31(3)16-22-12-23(14-25(30)13-22)17-33-8-6-7-9-33/h10-15,19H,6-9,16-18H2,1-5H3
InChIKeyFWDMAEGXCAWJNL-UHFFFAOYSA-N
MW557.69 g/mol
LogP4.73
Rot. Bonds10

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

N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide (PubChem CID 58393322) has the molecular formula C29H36FN3O5S and a molecular weight of 557.69 g/mol. Its IUPAC name is N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
PubChem CID58393322
Molecular FormulaC29H36FN3O5S
Molecular Weight557.69 g/mol
Exact Mass557.24
IUPAC NameN-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)N(C)Cc3cc(F)cc(CN4CCCC4)c3)co2)c(C)c1
InChIInChI=1S/C29H36FN3O5S/c1-20-10-26(37-5)11-21(2)28(20)39(35,36)32(4)18-27-15-24(19-38-27)29(34)31(3)16-22-12-23(14-25(30)13-22)17-33-8-6-7-9-33/h10-15,19H,6-9,16-18H2,1-5H3
InChIKeyFWDMAEGXCAWJNL-UHFFFAOYSA-N
XLogP4.73
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-Fluorophenyl)methyl]-N-[(furan-2-YL)methyl]-2-[N-(2-methoxyethyl)2,4,6-trimethylbenzenesulfonamido]acetamide
CID 45939902
N-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46176073
N-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
CID 46176074
N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
CID 58393093
N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
CID 58393103
N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
CID 58393144
5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 58393218
5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 58393354
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 66648033
N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
CID 67328322
N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
CID 67328357
5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
CID 67328451

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]-N-methylfuran-3-carboxamide?
The IUPAC name of N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide (CID 58393322) is N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-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]-N-methylfuran-3-carboxamide?
The canonical SMILES for N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)N(C)Cc3cc(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]-N-methylfuran-3-carboxamide?
The InChIKey is FWDMAEGXCAWJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O5S/c1-20-10-26(37-5)11-21(2)28(20)39(35,36)32(4)18-27-15-24(19-38-27)29(34)31(3)16-22-12-23(14-25(30)13-22)17-33-8-6-7-9-33/h10-15,19H,6-9,16-18H2,1-5H3.
What are the key properties of N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide?
N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide has a molecular weight of 557.69 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 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]-N-methylfuran-3-carboxamide is sourced from PubChem (CID 58393322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).