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

C33H29FN4O4 — CID 59275504

IUPAC5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]pyridine-2-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccc(C(N)=O)nc4)c(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C33H29FN4O4/c1-18(2)16-38-32(40)25-14-20(6-11-24(25)22-7-12-27(31(35)39)37-17-22)21-8-13-28-26(15-21)29(33(41)36-3)30(42-28)19-4-9-23(34)10-5-19/h4-15,17-18H,16H2,1-3H3,(H2,35,39)(H,36,41)(H,38,40)
InChIKeyDIHODMAACCCHFB-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.81
Rot. Bonds8

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

5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]pyridine-2-carboxamide (PubChem CID 59275504) has the molecular formula C33H29FN4O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]pyridine-2-carboxamide
PubChem CID59275504
Molecular FormulaC33H29FN4O4
Molecular Weight564.62 g/mol
Exact Mass564.22
IUPAC Name5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]pyridine-2-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccc(C(N)=O)nc4)c(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C33H29FN4O4/c1-18(2)16-38-32(40)25-14-20(6-11-24(25)22-7-12-27(31(35)39)37-17-22)21-8-13-28-26(15-21)29(33(41)36-3)30(42-28)19-4-9-23(34)10-5-19/h4-15,17-18H,16H2,1-3H3,(H2,35,39)(H,36,41)(H,38,40)
InChIKeyDIHODMAACCCHFB-UHFFFAOYSA-N
XLogP5.81
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.81
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]pyridine-2-carboxamide?
The IUPAC name of 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]pyridine-2-carboxamide (CID 59275504) is 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]pyridine-2-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccc(C(N)=O)nc4)c(C(=O)NCC(C)C)c3)cc12.
What is the InChIKey of 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]pyridine-2-carboxamide?
The InChIKey is DIHODMAACCCHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O4/c1-18(2)16-38-32(40)25-14-20(6-11-24(25)22-7-12-27(31(35)39)37-17-22)21-8-13-28-26(15-21)29(33(41)36-3)30(42-28)19-4-9-23(34)10-5-19/h4-15,17-18H,16H2,1-3H3,(H2,35,39)(H,36,41)(H,38,40).
What are the key properties of 5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]pyridine-2-carboxamide?
5-[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl]pyridine-2-carboxamide has a molecular weight of 564.62 g/mol, XLogP of 5.81, 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]pyridine-2-carboxamide is sourced from PubChem (CID 59275504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).