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

C30H35F4N3O7S — CID 67328322

IUPACN-[[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
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3cc(F)cc(CN4CCCC4)c3)co2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34FN3O5S.C2HF3O2/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;3-2(4,5)1(6)7/h9-14,18H,5-8,15-17H2,1-4H3,(H,30,33);(H,6,7)
InChIKeyAPBQGGBFSYGSNB-UHFFFAOYSA-N
MW657.68 g/mol
LogP5.02
Rot. Bonds10

About 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

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 (PubChem CID 67328322) has the molecular formula C30H35F4N3O7S and a molecular weight of 657.68 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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[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
PubChem CID67328322
Molecular FormulaC30H35F4N3O7S
Molecular Weight657.68 g/mol
Exact Mass657.21
IUPAC NameN-[[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
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3cc(F)cc(CN4CCCC4)c3)co2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34FN3O5S.C2HF3O2/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;3-2(4,5)1(6)7/h9-14,18H,5-8,15-17H2,1-4H3,(H,30,33);(H,6,7)
InChIKeyAPBQGGBFSYGSNB-UHFFFAOYSA-N
XLogP5.02
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.68
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 67328322) is 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.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3cc(F)cc(CN4CCCC4)c3)co2)c(C)c1.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is APBQGGBFSYGSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5S.C2HF3O2/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;3-2(4,5)1(6)7/h9-14,18H,5-8,15-17H2,1-4H3,(H,30,33);(H,6,7).
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;2,2,2-trifluoroacetic acid?
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 has a molecular weight of 657.68 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67328322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).