1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone

C26H28FN5O2 — CID 154688890

IUPAC1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCOc1ccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)cc1F
InChIInChI=1S/C26H28FN5O2/c1-15-23(16(2)33)24(17-5-8-22(34-4)19(27)13-17)25(28-15)26-29-20-7-6-18(14-21(20)30-26)32-11-9-31(3)10-12-32/h5-8,13-14,28H,9-12H2,1-4H3,(H,29,30)
InChIKeyXGFZXTPUJQYTEE-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.64
Rot. Bonds5

About 1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone

1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 154688890) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID154688890
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCOc1ccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)cc1F
InChIInChI=1S/C26H28FN5O2/c1-15-23(16(2)33)24(17-5-8-22(34-4)19(27)13-17)25(28-15)26-29-20-7-6-18(14-21(20)30-26)32-11-9-31(3)10-12-32/h5-8,13-14,28H,9-12H2,1-4H3,(H,29,30)
InChIKeyXGFZXTPUJQYTEE-UHFFFAOYSA-N
XLogP4.64
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (CID 154688890) is 1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is COc1ccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)cc1F.
What is the InChIKey of 1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is XGFZXTPUJQYTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-15-23(16(2)33)24(17-5-8-22(34-4)19(27)13-17)25(28-15)26-29-20-7-6-18(14-21(20)30-26)32-11-9-31(3)10-12-32/h5-8,13-14,28H,9-12H2,1-4H3,(H,29,30).
What are the key properties of 1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 461.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154688890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).