5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide

C22H25F2N3O5 — CID 163379989

IUPAC5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3ccnn3CC(F)F)cc2c1C(=O)NC1(CO)CCOCC1
InChIInChI=1S/C22H25F2N3O5/c1-14-20(21(29)26-22(13-28)5-8-30-9-6-22)17-10-16(2-3-18(17)32-14)31-12-15-4-7-25-27(15)11-19(23)24/h2-4,7,10,19,28H,5-6,8-9,11-13H2,1H3,(H,26,29)
InChIKeyHHDAGRJONYRBLA-UHFFFAOYSA-N
MW449.45 g/mol
LogP3.05
Rot. Bonds8

About 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide

5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 163379989) has the molecular formula C22H25F2N3O5 and a molecular weight of 449.45 g/mol. Its IUPAC name is 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide
PubChem CID163379989
Molecular FormulaC22H25F2N3O5
Molecular Weight449.45 g/mol
Exact Mass449.18
IUPAC Name5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3ccnn3CC(F)F)cc2c1C(=O)NC1(CO)CCOCC1
InChIInChI=1S/C22H25F2N3O5/c1-14-20(21(29)26-22(13-28)5-8-30-9-6-22)17-10-16(2-3-18(17)32-14)31-12-15-4-7-25-27(15)11-19(23)24/h2-4,7,10,19,28H,5-6,8-9,11-13H2,1H3,(H,26,29)
InChIKeyHHDAGRJONYRBLA-UHFFFAOYSA-N
XLogP3.05
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide (CID 163379989) is 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3ccnn3CC(F)F)cc2c1C(=O)NC1(CO)CCOCC1.
What is the InChIKey of 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide?
The InChIKey is HHDAGRJONYRBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O5/c1-14-20(21(29)26-22(13-28)5-8-30-9-6-22)17-10-16(2-3-18(17)32-14)31-12-15-4-7-25-27(15)11-19(23)24/h2-4,7,10,19,28H,5-6,8-9,11-13H2,1H3,(H,26,29).
What are the key properties of 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide?
5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163379989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).