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

C31H25FN4O3 — CID 46178246

IUPAC2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)cc12
InChIInChI=1S/C31H25FN4O3/c1-18-4-5-21(28(37)36-31(12-13-31)30-34-14-3-15-35-30)17-23(18)20-8-11-25-24(16-20)26(29(38)33-2)27(39-25)19-6-9-22(32)10-7-19/h3-11,14-17H,12-13H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyLUIDEMBRIXHMJX-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.78
Rot. Bonds6

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

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 46178246) has the molecular formula C31H25FN4O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID46178246
Molecular FormulaC31H25FN4O3
Molecular Weight520.56 g/mol
Exact Mass520.19
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)cc12
InChIInChI=1S/C31H25FN4O3/c1-18-4-5-21(28(37)36-31(12-13-31)30-34-14-3-15-35-30)17-23(18)20-8-11-25-24(16-20)26(29(38)33-2)27(39-25)19-6-9-22(32)10-7-19/h3-11,14-17H,12-13H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyLUIDEMBRIXHMJX-UHFFFAOYSA-N
XLogP5.78
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.78
H-Bond Donors ≤ 52
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-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 46178246) is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is LUIDEMBRIXHMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O3/c1-18-4-5-21(28(37)36-31(12-13-31)30-34-14-3-15-35-30)17-23(18)20-8-11-25-24(16-20)26(29(38)33-2)27(39-25)19-6-9-22(32)10-7-19/h3-11,14-17H,12-13H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 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-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 46178246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).