6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide

C33H28F5N5O5S — CID 122500002

IUPAC6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCn5cc(C(F)(F)F)nc5C4)c3)cc12
InChIInChI=1S/C33H28F5N5O5S/c1-39-31(44)29-24-15-23(25(43(11-10-34)49(2,46)47)16-26(24)48-30(29)19-6-8-22(35)9-7-19)20-4-3-5-21(14-20)32(45)42-13-12-41-17-27(33(36,37)38)40-28(41)18-42/h3-9,14-17H,10-13,18H2,1-2H3,(H,39,44)
InChIKeyJLQUIPRNBPCICZ-UHFFFAOYSA-N
MW701.67 g/mol
LogP5.87
Rot. Bonds8

About 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide

6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 122500002) has the molecular formula C33H28F5N5O5S and a molecular weight of 701.67 g/mol. Its IUPAC name is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID122500002
Molecular FormulaC33H28F5N5O5S
Molecular Weight701.67 g/mol
Exact Mass701.17
IUPAC Name6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCn5cc(C(F)(F)F)nc5C4)c3)cc12
InChIInChI=1S/C33H28F5N5O5S/c1-39-31(44)29-24-15-23(25(43(11-10-34)49(2,46)47)16-26(24)48-30(29)19-6-8-22(35)9-7-19)20-4-3-5-21(14-20)32(45)42-13-12-41-17-27(33(36,37)38)40-28(41)18-42/h3-9,14-17H,10-13,18H2,1-2H3,(H,39,44)
InChIKeyJLQUIPRNBPCICZ-UHFFFAOYSA-N
XLogP5.87
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.67
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide (CID 122500002) is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCn5cc(C(F)(F)F)nc5C4)c3)cc12.
What is the InChIKey of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is JLQUIPRNBPCICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F5N5O5S/c1-39-31(44)29-24-15-23(25(43(11-10-34)49(2,46)47)16-26(24)48-30(29)19-6-8-22(35)9-7-19)20-4-3-5-21(14-20)32(45)42-13-12-41-17-27(33(36,37)38)40-28(41)18-42/h3-9,14-17H,10-13,18H2,1-2H3,(H,39,44).
What are the key properties of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide?
6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 701.67 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122500002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).