2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide

C36H28FN3O3 — CID 159365524

IUPAC2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccc6cccnc6n5)CC4)ccc3C)cc12
InChIInChI=1S/C36H28FN3O3/c1-21-5-6-25(29(41)20-36(15-16-36)31-14-10-23-4-3-17-39-34(23)40-31)19-27(21)24-9-13-30-28(18-24)32(35(42)38-2)33(43-30)22-7-11-26(37)12-8-22/h3-14,17-19H,15-16,20H2,1-2H3,(H,38,42)
InChIKeyLJBSDKNIURCQED-UHFFFAOYSA-N
MW569.64 g/mol
LogP7.82
Rot. Bonds7

About 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 159365524) has the molecular formula C36H28FN3O3 and a molecular weight of 569.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID159365524
Molecular FormulaC36H28FN3O3
Molecular Weight569.64 g/mol
Exact Mass569.21
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccc6cccnc6n5)CC4)ccc3C)cc12
InChIInChI=1S/C36H28FN3O3/c1-21-5-6-25(29(41)20-36(15-16-36)31-14-10-23-4-3-17-39-34(23)40-31)19-27(21)24-9-13-30-28(18-24)32(35(42)38-2)33(43-30)22-7-11-26(37)12-8-22/h3-14,17-19H,15-16,20H2,1-2H3,(H,38,42)
InChIKeyLJBSDKNIURCQED-UHFFFAOYSA-N
XLogP7.82
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472524
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 143956964
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472849
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275443
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(5-methyl-1,3-oxazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472597
2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide
CID 58472686
5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472494
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472814
[[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid
CID 67211581
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275695
1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane
CID 159182005
5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472802

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide (CID 159365524) is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccc6cccnc6n5)CC4)ccc3C)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is LJBSDKNIURCQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28FN3O3/c1-21-5-6-25(29(41)20-36(15-16-36)31-14-10-23-4-3-17-39-34(23)40-31)19-27(21)24-9-13-30-28(18-24)32(35(42)38-2)33(43-30)22-7-11-26(37)12-8-22/h3-14,17-19H,15-16,20H2,1-2H3,(H,38,42).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 569.64 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 159365524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).