2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C31H24FN3O3 — CID 59275359

IUPAC2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC4(c5ccccn5)CC4)c3)cc12
InChIInChI=1S/C31H24FN3O3/c1-33-30(37)27-24-18-21(10-13-25(24)38-28(27)19-8-11-23(32)12-9-19)20-5-4-6-22(17-20)29(36)35-31(14-15-31)26-7-2-3-16-34-26/h2-13,16-18H,14-15H2,1H3,(H,33,37)(H,35,36)
InChIKeyJZKYEGPUISOCLD-UHFFFAOYSA-N
MW505.55 g/mol
LogP6.08
Rot. Bonds6

About 2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 59275359) has the molecular formula C31H24FN3O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID59275359
Molecular FormulaC31H24FN3O3
Molecular Weight505.55 g/mol
Exact Mass505.18
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC4(c5ccccn5)CC4)c3)cc12
InChIInChI=1S/C31H24FN3O3/c1-33-30(37)27-24-18-21(10-13-25(24)38-28(27)19-8-11-23(32)12-9-19)20-5-4-6-22(17-20)29(36)35-31(14-15-31)26-7-2-3-16-34-26/h2-13,16-18H,14-15H2,1H3,(H,33,37)(H,35,36)
InChIKeyJZKYEGPUISOCLD-UHFFFAOYSA-N
XLogP6.08
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 59275359) is 2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC4(c5ccccn5)CC4)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is JZKYEGPUISOCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O3/c1-33-30(37)27-24-18-21(10-13-25(24)38-28(27)19-8-11-23(32)12-9-19)20-5-4-6-22(17-20)29(36)35-31(14-15-31)26-7-2-3-16-34-26/h2-13,16-18H,14-15H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).