5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide

C21H24FN3O5 — CID 163380470

IUPAC5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3c(F)cnn3C)cc2c1C(=O)NC1(CO)CCOCC1
InChIInChI=1S/C21H24FN3O5/c1-13-19(20(27)24-21(12-26)5-7-28-8-6-21)15-9-14(3-4-18(15)30-13)29-11-17-16(22)10-23-25(17)2/h3-4,9-10,26H,5-8,11-12H2,1-2H3,(H,24,27)
InChIKeyAGJQDTHWRLNHCN-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.46
Rot. Bonds6

About 5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide

5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 163380470) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is 5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide
PubChem CID163380470
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3c(F)cnn3C)cc2c1C(=O)NC1(CO)CCOCC1
InChIInChI=1S/C21H24FN3O5/c1-13-19(20(27)24-21(12-26)5-7-28-8-6-21)15-9-14(3-4-18(15)30-13)29-11-17-16(22)10-23-25(17)2/h3-4,9-10,26H,5-8,11-12H2,1-2H3,(H,24,27)
InChIKeyAGJQDTHWRLNHCN-UHFFFAOYSA-N
XLogP2.46
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide (CID 163380470) is 5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3c(F)cnn3C)cc2c1C(=O)NC1(CO)CCOCC1.
What is the InChIKey of 5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide?
The InChIKey is AGJQDTHWRLNHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5/c1-13-19(20(27)24-21(12-26)5-7-28-8-6-21)15-9-14(3-4-18(15)30-13)29-11-17-16(22)10-23-25(17)2/h3-4,9-10,26H,5-8,11-12H2,1-2H3,(H,24,27).
What are the key properties of 5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide?
5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-1-methylpyrazol-5-yl)methoxy]-N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).