4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide

C27H26FN3O5 — CID 59560375

IUPAC4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(CO)C3)nc1
InChIInChI=1S/C27H26FN3O5/c1-16-4-7-24(29-14-16)30-25(33)17-10-22(20-13-27(2,15-32)36-23(20)11-17)35-18-5-6-19(21(28)12-18)26(34)31-8-3-9-31/h4-7,10-12,14,32H,3,8-9,13,15H2,1-2H3,(H,29,30,33)
InChIKeyCCFYJFIRLYYRLS-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.11
Rot. Bonds6

About 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide

4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide (PubChem CID 59560375) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide
PubChem CID59560375
Molecular FormulaC27H26FN3O5
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Name4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(CO)C3)nc1
InChIInChI=1S/C27H26FN3O5/c1-16-4-7-24(29-14-16)30-25(33)17-10-22(20-13-27(2,15-32)36-23(20)11-17)35-18-5-6-19(21(28)12-18)26(34)31-8-3-9-31/h4-7,10-12,14,32H,3,8-9,13,15H2,1-2H3,(H,29,30,33)
InChIKeyCCFYJFIRLYYRLS-UHFFFAOYSA-N
XLogP4.11
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide?
The IUPAC name of 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide (CID 59560375) is 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide is Cc1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(CO)C3)nc1.
What is the InChIKey of 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide?
The InChIKey is CCFYJFIRLYYRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5/c1-16-4-7-24(29-14-16)30-25(33)17-10-22(20-13-27(2,15-32)36-23(20)11-17)35-18-5-6-19(21(28)12-18)26(34)31-8-3-9-31/h4-7,10-12,14,32H,3,8-9,13,15H2,1-2H3,(H,29,30,33).
What are the key properties of 4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide?
4-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 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-(hydroxymethyl)-2-methyl-N-(5-methyl-2-pyridinyl)-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 59560375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).