1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one

C34H27F2NO3 — CID 58472902

IUPAC1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3c(C)ccc(C(=O)CC4(c5ccccn5)CC4)c3F)cc12
InChIInChI=1S/C34H27F2NO3/c1-3-26(38)31-25-18-22(10-14-28(25)40-33(31)21-8-11-23(35)12-9-21)30-20(2)7-13-24(32(30)36)27(39)19-34(15-16-34)29-6-4-5-17-37-29/h4-14,17-18H,3,15-16,19H2,1-2H3
InChIKeyBXMPHIXZJPBEDG-UHFFFAOYSA-N
MW535.59 g/mol
LogP8.65
Rot. Bonds8

About 1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one

1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one (PubChem CID 58472902) has the molecular formula C34H27F2NO3 and a molecular weight of 535.59 g/mol. Its IUPAC name is 1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
PubChem CID58472902
Molecular FormulaC34H27F2NO3
Molecular Weight535.59 g/mol
Exact Mass535.20
IUPAC Name1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3c(C)ccc(C(=O)CC4(c5ccccn5)CC4)c3F)cc12
InChIInChI=1S/C34H27F2NO3/c1-3-26(38)31-25-18-22(10-14-28(25)40-33(31)21-8-11-23(35)12-9-21)30-20(2)7-13-24(32(30)36)27(39)19-34(15-16-34)29-6-4-5-17-37-29/h4-14,17-18H,3,15-16,19H2,1-2H3
InChIKeyBXMPHIXZJPBEDG-UHFFFAOYSA-N
XLogP8.65
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-4-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275494
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275242
2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275359
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275372
2-(4-Fluorophenyl)-N-methyl-5-(2-methyl-5-(1-(pyrazin-2-yl)cyclopropylcarbamoyl)phenyl)benzofuran-3-carboxamide
CID 59505132
Inicarone
CID 65811
(4-Methoxyphenyl)-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methanone
CID 24747827
N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]dibenzofuran-3-carboxamide
CID 134142008
6,6-Dimethyl-8-(2-morpholin-4-ylethoxy)-3-[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethynyl]naphtho[3,2-b][1]benzofuran-11-one
CID 168270649
4-fluoro-5-(3-fluoro-2-methyl-5-(3-(pyridin-2-yl)oxetan-3-ylcarbamoyl)phenyl)-2-(4-fluorophenyl)-N-methylbenzofuran-3-carboxamide
CID 57336793
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-(3-(pyridin-2-yl)oxetan-3-ylcarbamoyl)phenyl)benzofuran-3-carboxamide
CID 57381862
4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 57381863

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one?
The IUPAC name of 1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one (CID 58472902) is 1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one?
The canonical SMILES for 1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3c(C)ccc(C(=O)CC4(c5ccccn5)CC4)c3F)cc12.
What is the InChIKey of 1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one?
The InChIKey is BXMPHIXZJPBEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2NO3/c1-3-26(38)31-25-18-22(10-14-28(25)40-33(31)21-8-11-23(35)12-9-21)30-20(2)7-13-24(32(30)36)27(39)19-34(15-16-34)29-6-4-5-17-37-29/h4-14,17-18H,3,15-16,19H2,1-2H3.
What are the key properties of 1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one?
1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one has a molecular weight of 535.59 g/mol, XLogP of 8.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-fluoro-6-methyl-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 58472902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).