2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide

C31H22F4N4O6S — CID 53464521

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC(F)(F)F)c(-c4nc5ncccc5o4)c3)cc12
InChIInChI=1S/C31H22F4N4O6S/c1-36-29(40)26-20-14-19(22(39(2)46(3,41)42)15-25(20)43-27(26)16-6-9-18(32)10-7-16)17-8-11-23(45-31(33,34)35)21(13-17)30-38-28-24(44-30)5-4-12-37-28/h4-15H,1-3H3,(H,36,40)
InChIKeyTYTNENYXOXHIOG-UHFFFAOYSA-N
MW654.60 g/mol
LogP6.76
Rot. Bonds7

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 53464521) has the molecular formula C31H22F4N4O6S and a molecular weight of 654.60 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide
PubChem CID53464521
Molecular FormulaC31H22F4N4O6S
Molecular Weight654.60 g/mol
Exact Mass654.12
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC(F)(F)F)c(-c4nc5ncccc5o4)c3)cc12
InChIInChI=1S/C31H22F4N4O6S/c1-36-29(40)26-20-14-19(22(39(2)46(3,41)42)15-25(20)43-27(26)16-6-9-18(32)10-7-16)17-8-11-23(45-31(33,34)35)21(13-17)30-38-28-24(44-30)5-4-12-37-28/h4-15H,1-3H3,(H,36,40)
InChIKeyTYTNENYXOXHIOG-UHFFFAOYSA-N
XLogP6.76
TPSA127.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.60
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide (CID 53464521) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC(F)(F)F)c(-c4nc5ncccc5o4)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is TYTNENYXOXHIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F4N4O6S/c1-36-29(40)26-20-14-19(22(39(2)46(3,41)42)15-25(20)43-27(26)16-6-9-18(32)10-7-16)17-8-11-23(45-31(33,34)35)21(13-17)30-38-28-24(44-30)5-4-12-37-28/h4-15H,1-3H3,(H,36,40).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 654.60 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-(trifluoromethoxy)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53464521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).