5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide

C34H30F2N4O4 — CID 91188525

IUPAC5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
SMILESCOc1cc(C)c(-c2ccc3oc(Cc4ccc(F)cc4)c(C(N)=O)c3c2F)cc1C(=O)NC1(c2nc(C)cc(C)n2)CC1
InChIInChI=1S/C34H30F2N4O4/c1-17-13-26(43-4)24(32(42)40-34(11-12-34)33-38-18(2)14-19(3)39-33)16-23(17)22-9-10-25-28(30(22)36)29(31(37)41)27(44-25)15-20-5-7-21(35)8-6-20/h5-10,13-14,16H,11-12,15H2,1-4H3,(H2,37,41)(H,40,42)
InChIKeyDHRWFUQRXPIJMS-UHFFFAOYSA-N
MW596.63 g/mol
LogP6.21
Rot. Bonds8

About 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide

5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide (PubChem CID 91188525) has the molecular formula C34H30F2N4O4 and a molecular weight of 596.63 g/mol. Its IUPAC name is 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
PubChem CID91188525
Molecular FormulaC34H30F2N4O4
Molecular Weight596.63 g/mol
Exact Mass596.22
IUPAC Name5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
SMILESCOc1cc(C)c(-c2ccc3oc(Cc4ccc(F)cc4)c(C(N)=O)c3c2F)cc1C(=O)NC1(c2nc(C)cc(C)n2)CC1
InChIInChI=1S/C34H30F2N4O4/c1-17-13-26(43-4)24(32(42)40-34(11-12-34)33-38-18(2)14-19(3)39-33)16-23(17)22-9-10-25-28(30(22)36)29(31(37)41)27(44-25)15-20-5-7-21(35)8-6-20/h5-10,13-14,16H,11-12,15H2,1-4H3,(H2,37,41)(H,40,42)
InChIKeyDHRWFUQRXPIJMS-UHFFFAOYSA-N
XLogP6.21
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
CID 123765604
5-[2-chloro-4-methoxy-5-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
CID 91174298
5-[4-(2-amino-2-oxoethoxy)-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
CID 91277140
2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 90816257
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-[4-fluoro-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
CID 91258886
2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 91279194
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-[(1-cyclohexylcyclopropyl)carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 90912377
methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate
CID 59275657
5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
CID 90763506
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide (CID 91188525) is 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide is COc1cc(C)c(-c2ccc3oc(Cc4ccc(F)cc4)c(C(N)=O)c3c2F)cc1C(=O)NC1(c2nc(C)cc(C)n2)CC1.
What is the InChIKey of 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?
The InChIKey is DHRWFUQRXPIJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N4O4/c1-17-13-26(43-4)24(32(42)40-34(11-12-34)33-38-18(2)14-19(3)39-33)16-23(17)22-9-10-25-28(30(22)36)29(31(37)41)27(44-25)15-20-5-7-21(35)8-6-20/h5-10,13-14,16H,11-12,15H2,1-4H3,(H2,37,41)(H,40,42).
What are the key properties of 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?
5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide has a molecular weight of 596.63 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91188525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).