1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one

C37H29FN2O3 — CID 158807613

IUPAC1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccc6ncccc6n5)CC4)ccc3C)cc12
InChIInChI=1S/C37H29FN2O3/c1-3-31(41)35-28-19-24(10-14-33(28)43-36(35)23-8-11-26(38)12-9-23)27-20-25(7-6-22(27)2)32(42)21-37(16-17-37)34-15-13-29-30(40-34)5-4-18-39-29/h4-15,18-20H,3,16-17,21H2,1-2H3
InChIKeyIUGYUJKCHZULEC-UHFFFAOYSA-N
MW568.65 g/mol
LogP9.05
Rot. Bonds8

About 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one

1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (PubChem CID 158807613) has the molecular formula C37H29FN2O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
PubChem CID158807613
Molecular FormulaC37H29FN2O3
Molecular Weight568.65 g/mol
Exact Mass568.22
IUPAC Name1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccc6ncccc6n5)CC4)ccc3C)cc12
InChIInChI=1S/C37H29FN2O3/c1-3-31(41)35-28-19-24(10-14-33(28)43-36(35)23-8-11-26(38)12-9-23)27-20-25(7-6-22(27)2)32(42)21-37(16-17-37)34-15-13-29-30(40-34)5-4-18-39-29/h4-15,18-20H,3,16-17,21H2,1-2H3
InChIKeyIUGYUJKCHZULEC-UHFFFAOYSA-N
XLogP9.05
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 53363666
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-c]pyridin-4-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 53380356
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 53380357
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,6-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 53380450
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 53380451
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 53380452
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,6-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 53380453

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (CID 158807613) is 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccc6ncccc6n5)CC4)ccc3C)cc12.
What is the InChIKey of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The InChIKey is IUGYUJKCHZULEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29FN2O3/c1-3-31(41)35-28-19-24(10-14-33(28)43-36(35)23-8-11-26(38)12-9-23)27-20-25(7-6-22(27)2)32(42)21-37(16-17-37)34-15-13-29-30(40-34)5-4-18-39-29/h4-15,18-20H,3,16-17,21H2,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one has a molecular weight of 568.65 g/mol, XLogP of 9.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1,5-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 158807613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).