4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

C27H26FN5O4 — CID 58146193

IUPAC4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCn1ccc(CC(=O)c2ccc(Oc3cc(C(=O)Nc4ccn(C)n4)cc4c3CC(C)(C)O4)cc2F)n1
InChIInChI=1S/C27H26FN5O4/c1-27(2)15-20-23(11-16(12-24(20)37-27)26(35)29-25-8-10-33(4)31-25)36-18-5-6-19(21(28)14-18)22(34)13-17-7-9-32(3)30-17/h5-12,14H,13,15H2,1-4H3,(H,29,31,35)
InChIKeyWPMYVBCVCLNCMR-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.48
Rot. Bonds7

About 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (PubChem CID 58146193) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
PubChem CID58146193
Molecular FormulaC27H26FN5O4
Molecular Weight503.53 g/mol
Exact Mass503.20
IUPAC Name4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCn1ccc(CC(=O)c2ccc(Oc3cc(C(=O)Nc4ccn(C)n4)cc4c3CC(C)(C)O4)cc2F)n1
InChIInChI=1S/C27H26FN5O4/c1-27(2)15-20-23(11-16(12-24(20)37-27)26(35)29-25-8-10-33(4)31-25)36-18-5-6-19(21(28)14-18)22(34)13-17-7-9-32(3)30-17/h5-12,14H,13,15H2,1-4H3,(H,29,31,35)
InChIKeyWPMYVBCVCLNCMR-UHFFFAOYSA-N
XLogP4.48
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The IUPAC name of 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (CID 58146193) is 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is Cn1ccc(CC(=O)c2ccc(Oc3cc(C(=O)Nc4ccn(C)n4)cc4c3CC(C)(C)O4)cc2F)n1.
What is the InChIKey of 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The InChIKey is WPMYVBCVCLNCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-27(2)15-20-23(11-16(12-24(20)37-27)26(35)29-25-8-10-33(4)31-25)36-18-5-6-19(21(28)14-18)22(34)13-17-7-9-32(3)30-17/h5-12,14H,13,15H2,1-4H3,(H,29,31,35).
What are the key properties of 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 58146193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).