N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide

C33H30F2N4O5S — CID 158303726

IUPACN-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCc5[nH]ncc5C4)c3)cc12
InChIInChI=1S/C33H30F2N4O5S/c1-3-29(40)31-26-16-25(21-5-4-6-22(15-21)33(41)38-13-11-27-23(19-38)18-36-37-27)28(39(14-12-34)45(2,42)43)17-30(26)44-32(31)20-7-9-24(35)10-8-20/h4-10,15-18H,3,11-14,19H2,1-2H3,(H,36,37)
InChIKeyGMUVROCMFRSRAJ-UHFFFAOYSA-N
MW632.69 g/mol
LogP6.16
Rot. Bonds9

About N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide

N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide (PubChem CID 158303726) has the molecular formula C33H30F2N4O5S and a molecular weight of 632.69 g/mol. Its IUPAC name is N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide
PubChem CID158303726
Molecular FormulaC33H30F2N4O5S
Molecular Weight632.69 g/mol
Exact Mass632.19
IUPAC NameN-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCc5[nH]ncc5C4)c3)cc12
InChIInChI=1S/C33H30F2N4O5S/c1-3-29(40)31-26-16-25(21-5-4-6-22(15-21)33(41)38-13-11-27-23(19-38)18-36-37-27)28(39(14-12-34)45(2,42)43)17-30(26)44-32(31)20-7-9-24(35)10-8-20/h4-10,15-18H,3,11-14,19H2,1-2H3,(H,36,37)
InChIKeyGMUVROCMFRSRAJ-UHFFFAOYSA-N
XLogP6.16
TPSA116.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide with MolForge

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Related Compounds

6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-3-carboxamide
CID 122500003
5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 122503970
6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 122503984
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
CID 147718573
N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide
CID 158603431
5-[3-(4-benzoyl-2-propylpiperazine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 134226138
1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
CID 159264814
N-[2-[benzyl(methyl)amino]ethyl]-N-[2-(4-fluorophenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 157274343
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
6-[fluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-(3-fluoropyrrolidine-1-carbonyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 145141941
5-[3-(dicyclopropylmethylcarbamoyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 134226233
N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
CID 149019144

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide?
The IUPAC name of N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide (CID 158303726) is N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide.
What is the SMILES notation for N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide?
The canonical SMILES for N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCc5[nH]ncc5C4)c3)cc12.
What is the InChIKey of N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide?
The InChIKey is GMUVROCMFRSRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N4O5S/c1-3-29(40)31-26-16-25(21-5-4-6-22(15-21)33(41)38-13-11-27-23(19-38)18-36-37-27)28(39(14-12-34)45(2,42)43)17-30(26)44-32(31)20-7-9-24(35)10-8-20/h4-10,15-18H,3,11-14,19H2,1-2H3,(H,36,37).
What are the key properties of N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide?
N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide has a molecular weight of 632.69 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide is sourced from PubChem (CID 158303726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).