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

C32H28FN3O3 — CID 58472533

IUPAC2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccn(C)n5)CC4)ccc3C)cc12
InChIInChI=1S/C32H28FN3O3/c1-19-4-5-22(26(37)18-32(13-14-32)28-12-15-36(3)35-28)17-24(19)21-8-11-27-25(16-21)29(31(38)34-2)30(39-27)20-6-9-23(33)10-7-20/h4-12,15-17H,13-14,18H2,1-3H3,(H,34,38)
InChIKeyULTSOVLDMCYZEH-UHFFFAOYSA-N
MW521.59 g/mol
LogP6.61
Rot. Bonds7

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

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 58472533) has the molecular formula C32H28FN3O3 and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID58472533
Molecular FormulaC32H28FN3O3
Molecular Weight521.59 g/mol
Exact Mass521.21
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccn(C)n5)CC4)ccc3C)cc12
InChIInChI=1S/C32H28FN3O3/c1-19-4-5-22(26(37)18-32(13-14-32)28-12-15-36(3)35-28)17-24(19)21-8-11-27-25(16-21)29(31(38)34-2)30(39-27)20-6-9-23(33)10-7-20/h4-12,15-17H,13-14,18H2,1-3H3,(H,34,38)
InChIKeyULTSOVLDMCYZEH-UHFFFAOYSA-N
XLogP6.61
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide (CID 58472533) is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1-methylpyrazol-3-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-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccn(C)n5)CC4)ccc3C)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is ULTSOVLDMCYZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O3/c1-19-4-5-22(26(37)18-32(13-14-32)28-12-15-36(3)35-28)17-24(19)21-8-11-27-25(16-21)29(31(38)34-2)30(39-27)20-6-9-23(33)10-7-20/h4-12,15-17H,13-14,18H2,1-3H3,(H,34,38).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 521.59 g/mol, XLogP of 6.61, 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-methylpyrazol-3-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).