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

C29H36FN3O5S — CID 58393093

IUPACN-[[3-fluoro-4-(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)Cc3ccc(CN4CCCC4)c(F)c3)co2)c(C)c1
InChIInChI=1S/C29H36FN3O5S/c1-20-12-25(37-5)13-21(2)28(20)39(35,36)32(4)18-26-15-24(19-38-26)29(34)31(3)16-22-8-9-23(27(30)14-22)17-33-10-6-7-11-33/h8-9,12-15,19H,6-7,10-11,16-18H2,1-5H3
InChIKeyFKLRWOBEQGIKDI-UHFFFAOYSA-N
MW557.69 g/mol
LogP4.73
Rot. Bonds10

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

N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide (PubChem CID 58393093) has the molecular formula C29H36FN3O5S and a molecular weight of 557.69 g/mol. Its IUPAC name is N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
PubChem CID58393093
Molecular FormulaC29H36FN3O5S
Molecular Weight557.69 g/mol
Exact Mass557.24
IUPAC NameN-[[3-fluoro-4-(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)Cc3ccc(CN4CCCC4)c(F)c3)co2)c(C)c1
InChIInChI=1S/C29H36FN3O5S/c1-20-12-25(37-5)13-21(2)28(20)39(35,36)32(4)18-26-15-24(19-38-26)29(34)31(3)16-22-8-9-23(27(30)14-22)17-33-10-6-7-11-33/h8-9,12-15,19H,6-7,10-11,16-18H2,1-5H3
InChIKeyFKLRWOBEQGIKDI-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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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(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-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide (CID 58393093) is N-[[3-fluoro-4-(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-4-(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-4-(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)Cc3ccc(CN4CCCC4)c(F)c3)co2)c(C)c1.
What is the InChIKey of N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide?
The InChIKey is FKLRWOBEQGIKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O5S/c1-20-12-25(37-5)13-21(2)28(20)39(35,36)32(4)18-26-15-24(19-38-26)29(34)31(3)16-22-8-9-23(27(30)14-22)17-33-10-6-7-11-33/h8-9,12-15,19H,6-7,10-11,16-18H2,1-5H3.
What are the key properties of N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide?
N-[[3-fluoro-4-(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-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide is sourced from PubChem (CID 58393093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).