4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

C25H25FN4O4 — CID 24768019

IUPAC4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(C)C3)n1
InChIInChI=1S/C25H25FN4O4/c1-25(2)14-18-20(33-16-5-6-17(19(26)13-16)24(32)30-8-4-9-30)11-15(12-21(18)34-25)23(31)27-22-7-10-29(3)28-22/h5-7,10-13H,4,8-9,14H2,1-3H3,(H,27,28,31)
InChIKeyMDMLUBFZTGYEGP-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.16
Rot. Bonds5

About 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (PubChem CID 24768019) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
PubChem CID24768019
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(C)C3)n1
InChIInChI=1S/C25H25FN4O4/c1-25(2)14-18-20(33-16-5-6-17(19(26)13-16)24(32)30-8-4-9-30)11-15(12-21(18)34-25)23(31)27-22-7-10-29(3)28-22/h5-7,10-13H,4,8-9,14H2,1-3H3,(H,27,28,31)
InChIKeyMDMLUBFZTGYEGP-UHFFFAOYSA-N
XLogP4.16
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The IUPAC name of 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (CID 24768019) is 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(C)C3)n1.
What is the InChIKey of 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The InChIKey is MDMLUBFZTGYEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-25(2)14-18-20(33-16-5-6-17(19(26)13-16)24(32)30-8-4-9-30)11-15(12-21(18)34-25)23(31)27-22-7-10-29(3)28-22/h5-7,10-13H,4,8-9,14H2,1-3H3,(H,27,28,31).
What are the key properties of 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 24768019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).