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

C34H30F2N4O4 — CID 157363036

IUPAC4-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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ncccn5)CN(C)C4)c(OC)cc3C)c(F)c12
InChIInChI=1S/C34H30F2N4O4/c1-19-14-27(43-4)24(25(41)16-34(17-40(3)18-34)33-38-12-5-13-39-33)15-23(19)22-10-11-26-28(30(22)36)29(32(42)37-2)31(44-26)20-6-8-21(35)9-7-20/h5-15H,16-18H2,1-4H3,(H,37,42)
InChIKeyBIVZGWIDRQSFCR-UHFFFAOYSA-N
MW596.63 g/mol
LogP5.97
Rot. Bonds8

About 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

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 (PubChem CID 157363036) has the molecular formula C34H30F2N4O4 and a molecular weight of 596.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID157363036
Molecular FormulaC34H30F2N4O4
Molecular Weight596.63 g/mol
Exact Mass596.22
IUPAC Name4-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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ncccn5)CN(C)C4)c(OC)cc3C)c(F)c12
InChIInChI=1S/C34H30F2N4O4/c1-19-14-27(43-4)24(25(41)16-34(17-40(3)18-34)33-38-12-5-13-39-33)15-23(19)22-10-11-26-28(30(22)36)29(32(42)37-2)31(44-26)20-6-8-21(35)9-7-20/h5-15H,16-18H2,1-4H3,(H,37,42)
InChIKeyBIVZGWIDRQSFCR-UHFFFAOYSA-N
XLogP5.97
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate
CID 59275657
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-[4-methoxy-2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 57381863
5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275625
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
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
4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 88915632
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
1-[2-(4-fluorophenyl)-5-[5-[2-[1-(5-fluoropyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472886
4-fluoro-2-(4-fluorophenyl)-5-(5-formyl-2,4-dimethylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956952
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ncccn5)CN(C)C4)c(OC)cc3C)c(F)c12.
What is the InChIKey of 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?
The InChIKey is BIVZGWIDRQSFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N4O4/c1-19-14-27(43-4)24(25(41)16-34(17-40(3)18-34)33-38-12-5-13-39-33)15-23(19)22-10-11-26-28(30(22)36)29(32(42)37-2)31(44-26)20-6-8-21(35)9-7-20/h5-15H,16-18H2,1-4H3,(H,37,42).
What are the key properties of 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?
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 has a molecular weight of 596.63 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157363036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).