(2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide

C32H31F2N3O6S — CID 148977632

IUPAC(2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCC[C@@H]4C(N)=O)c3)cc12
InChIInChI=1S/C32H31F2N3O6S/c1-3-27(38)29-24-17-23(20-6-4-7-21(16-20)32(40)36-14-5-8-25(36)31(35)39)26(37(15-13-33)44(2,41)42)18-28(24)43-30(29)19-9-11-22(34)12-10-19/h4,6-7,9-12,16-18,25H,3,5,8,13-15H2,1-2H3,(H2,35,39)/t25-/m1/s1
InChIKeyPVCMFYVJZXKGON-RUZDIDTESA-N
MW623.68 g/mol
LogP5.32
Rot. Bonds10

About (2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide

(2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 148977632) has the molecular formula C32H31F2N3O6S and a molecular weight of 623.68 g/mol. Its IUPAC name is (2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID148977632
Molecular FormulaC32H31F2N3O6S
Molecular Weight623.68 g/mol
Exact Mass623.19
IUPAC Name(2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCC[C@@H]4C(N)=O)c3)cc12
InChIInChI=1S/C32H31F2N3O6S/c1-3-27(38)29-24-17-23(20-6-4-7-21(16-20)32(40)36-14-5-8-25(36)31(35)39)26(37(15-13-33)44(2,41)42)18-28(24)43-30(29)19-9-11-22(34)12-10-19/h4,6-7,9-12,16-18,25H,3,5,8,13-15H2,1-2H3,(H2,35,39)/t25-/m1/s1
InChIKeyPVCMFYVJZXKGON-RUZDIDTESA-N
XLogP5.32
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide (CID 148977632) is (2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCC[C@@H]4C(N)=O)c3)cc12.
What is the InChIKey of (2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is PVCMFYVJZXKGON-RUZDIDTESA-N. The full InChI is InChI=1S/C32H31F2N3O6S/c1-3-27(38)29-24-17-23(20-6-4-7-21(16-20)32(40)36-14-5-8-25(36)31(35)39)26(37(15-13-33)44(2,41)42)18-28(24)43-30(29)19-9-11-22(34)12-10-19/h4,6-7,9-12,16-18,25H,3,5,8,13-15H2,1-2H3,(H2,35,39)/t25-/m1/s1.
What are the key properties of (2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide?
(2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 623.68 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 148977632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).