4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C32H24F2N4O4 — CID 53379358

IUPAC4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)N[C@H](C)c4nc5cnccc5o4)ccc3C)c(F)c12
InChIInChI=1S/C32H24F2N4O4/c1-16-4-5-19(30(39)37-17(2)32-38-23-15-36-13-12-24(23)42-32)14-22(16)21-10-11-25-26(28(21)34)27(31(40)35-3)29(41-25)18-6-8-20(33)9-7-18/h4-15,17H,1-3H3,(H,35,40)(H,37,39)/t17-/m1/s1
InChIKeyYVHPPNCBMRMBJR-QGZVFWFLSA-N
MW566.56 g/mol
LogP6.74
Rot. Bonds6

About 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 53379358) has the molecular formula C32H24F2N4O4 and a molecular weight of 566.56 g/mol. Its IUPAC name is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID53379358
Molecular FormulaC32H24F2N4O4
Molecular Weight566.56 g/mol
Exact Mass566.18
IUPAC Name4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)N[C@H](C)c4nc5cnccc5o4)ccc3C)c(F)c12
InChIInChI=1S/C32H24F2N4O4/c1-16-4-5-19(30(39)37-17(2)32-38-23-15-36-13-12-24(23)42-32)14-22(16)21-10-11-25-26(28(21)34)27(31(40)35-3)29(41-25)18-6-8-20(33)9-7-18/h4-15,17H,1-3H3,(H,35,40)(H,37,39)/t17-/m1/s1
InChIKeyYVHPPNCBMRMBJR-QGZVFWFLSA-N
XLogP6.74
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 53379358) is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)N[C@H](C)c4nc5cnccc5o4)ccc3C)c(F)c12.
What is the InChIKey of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is YVHPPNCBMRMBJR-QGZVFWFLSA-N. The full InChI is InChI=1S/C32H24F2N4O4/c1-16-4-5-19(30(39)37-17(2)32-38-23-15-36-13-12-24(23)42-32)14-22(16)21-10-11-25-26(28(21)34)27(31(40)35-3)29(41-25)18-6-8-20(33)9-7-18/h4-15,17H,1-3H3,(H,35,40)(H,37,39)/t17-/m1/s1.
What are the key properties of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 566.56 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1R)-1-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53379358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).