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

C32H26F2N4O3 — CID 59275625

IUPAC5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)c(C)cc3C)c(F)c12
InChIInChI=1S/C32H26F2N4O3/c1-17-15-18(2)23(29(39)38-32(11-12-32)31-36-13-4-14-37-31)16-22(17)21-9-10-24-25(27(21)34)26(30(40)35-3)28(41-24)19-5-7-20(33)8-6-19/h4-10,13-16H,11-12H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyJLUBLQLVYIVEKH-UHFFFAOYSA-N
MW552.58 g/mol
LogP6.23
Rot. Bonds6

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

5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 59275625) has the molecular formula C32H26F2N4O3 and a molecular weight of 552.58 g/mol. Its IUPAC name is 5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID59275625
Molecular FormulaC32H26F2N4O3
Molecular Weight552.58 g/mol
Exact Mass552.20
IUPAC Name5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)c(C)cc3C)c(F)c12
InChIInChI=1S/C32H26F2N4O3/c1-17-15-18(2)23(29(39)38-32(11-12-32)31-36-13-4-14-37-31)16-22(17)21-9-10-24-25(27(21)34)26(30(40)35-3)28(41-24)19-5-7-20(33)8-6-19/h4-10,13-16H,11-12H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyJLUBLQLVYIVEKH-UHFFFAOYSA-N
XLogP6.23
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 152976319
4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 57381863
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59505156
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
5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 130468917
4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)acetyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 157363036
4-fluoro-2-(4-fluorophenyl)-5-(5-formyl-2,4-dimethylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956952
methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate
CID 59275657
2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 53468028
3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(3-methoxy-1-pyrimidin-2-ylcyclobutyl)-4-methylbenzamide
CID 145374278
5-[4-(3-amino-3-oxopropoxy)-2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472574
4-fluoro-2-(4-fluorophenyl)-5-(5-formyl-2-methylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 88915641

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 59275625) is 5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)c(C)cc3C)c(F)c12.
What is the InChIKey of 5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is JLUBLQLVYIVEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N4O3/c1-17-15-18(2)23(29(39)38-32(11-12-32)31-36-13-4-14-37-31)16-22(17)21-9-10-24-25(27(21)34)26(30(40)35-3)28(41-24)19-5-7-20(33)8-6-19/h4-10,13-16H,11-12H2,1-3H3,(H,35,40)(H,38,39).
What are the key properties of 5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).