5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide

C34H31FN4O4 — CID 59275650

IUPAC5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc(-c3ccc4oc(-c5ccc(F)cc5)c(C(=O)NC)c4c3)cc2C(=O)NCC(C)C)cn1
InChIInChI=1S/C34H31FN4O4/c1-19(2)17-39-32(40)26-15-21(7-12-25(26)23-8-13-28(38-18-23)33(41)36-3)22-9-14-29-27(16-22)30(34(42)37-4)31(43-29)20-5-10-24(35)11-6-20/h5-16,18-19H,17H2,1-4H3,(H,36,41)(H,37,42)(H,39,40)
InChIKeyZGNVIUNORZHSBC-UHFFFAOYSA-N
MW578.64 g/mol
LogP6.07
Rot. Bonds8

About 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide

5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide (PubChem CID 59275650) has the molecular formula C34H31FN4O4 and a molecular weight of 578.64 g/mol. Its IUPAC name is 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide
PubChem CID59275650
Molecular FormulaC34H31FN4O4
Molecular Weight578.64 g/mol
Exact Mass578.23
IUPAC Name5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc(-c3ccc4oc(-c5ccc(F)cc5)c(C(=O)NC)c4c3)cc2C(=O)NCC(C)C)cn1
InChIInChI=1S/C34H31FN4O4/c1-19(2)17-39-32(40)26-15-21(7-12-25(26)23-8-13-28(38-18-23)33(41)36-3)22-9-14-29-27(16-22)30(34(42)37-4)31(43-29)20-5-10-24(35)11-6-20/h5-16,18-19H,17H2,1-4H3,(H,36,41)(H,37,42)(H,39,40)
InChIKeyZGNVIUNORZHSBC-UHFFFAOYSA-N
XLogP6.07
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide (CID 59275650) is 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2ccc(-c3ccc4oc(-c5ccc(F)cc5)c(C(=O)NC)c4c3)cc2C(=O)NCC(C)C)cn1.
What is the InChIKey of 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide?
The InChIKey is ZGNVIUNORZHSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O4/c1-19(2)17-39-32(40)26-15-21(7-12-25(26)23-8-13-28(38-18-23)33(41)36-3)22-9-14-29-27(16-22)30(34(42)37-4)31(43-29)20-5-10-24(35)11-6-20/h5-16,18-19H,17H2,1-4H3,(H,36,41)(H,37,42)(H,39,40).
What are the key properties of 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide?
5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide has a molecular weight of 578.64 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 59275650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).