5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C32H33F2N3O5S — CID 134226140

IUPAC5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4[C@H](C)CC[C@H]4C)c3)cc12
InChIInChI=1S/C32H33F2N3O5S/c1-19-8-9-20(2)37(19)32(39)23-7-5-6-22(16-23)25-17-26-28(18-27(25)36(15-14-33)43(4,40)41)42-30(29(26)31(38)35-3)21-10-12-24(34)13-11-21/h5-7,10-13,16-20H,8-9,14-15H2,1-4H3,(H,35,38)/t19-,20-/m1/s1
InChIKeyZIPWGELSEGSKRY-WOJBJXKFSA-N
MW609.70 g/mol
LogP6.01
Rot. Bonds8

About 5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 134226140) has the molecular formula C32H33F2N3O5S and a molecular weight of 609.70 g/mol. Its IUPAC name is 5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID134226140
Molecular FormulaC32H33F2N3O5S
Molecular Weight609.70 g/mol
Exact Mass609.21
IUPAC Name5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4[C@H](C)CC[C@H]4C)c3)cc12
InChIInChI=1S/C32H33F2N3O5S/c1-19-8-9-20(2)37(19)32(39)23-7-5-6-22(16-23)25-17-26-28(18-27(25)36(15-14-33)43(4,40)41)42-30(29(26)31(38)35-3)21-10-12-24(34)13-11-21/h5-7,10-13,16-20H,8-9,14-15H2,1-4H3,(H,35,38)/t19-,20-/m1/s1
InChIKeyZIPWGELSEGSKRY-WOJBJXKFSA-N
XLogP6.01
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 134226140) is 5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4[C@H](C)CC[C@H]4C)c3)cc12.
What is the InChIKey of 5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is ZIPWGELSEGSKRY-WOJBJXKFSA-N. The full InChI is InChI=1S/C32H33F2N3O5S/c1-19-8-9-20(2)37(19)32(39)23-7-5-6-22(16-23)25-17-26-28(18-27(25)36(15-14-33)43(4,40)41)42-30(29(26)31(38)35-3)21-10-12-24(34)13-11-21/h5-7,10-13,16-20H,8-9,14-15H2,1-4H3,(H,35,38)/t19-,20-/m1/s1.
What are the key properties of 5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 609.70 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134226140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).