3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

C26H26F3N7O2 — CID 129245409

IUPAC3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ncccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C26H26F3N7O2/c1-38-24-19(3-2-7-31-24)18-4-5-20-21(14-18)33-25(32-20)34-22-13-17(6-8-30-22)16-35-9-11-36(12-10-35)23(37)15-26(27,28)29/h2-8,13-14H,9-12,15-16H2,1H3,(H2,30,32,33,34)
InChIKeyJUZJIPXSAPYHLR-UHFFFAOYSA-N
MW525.54 g/mol
LogP4.37
Rot. Bonds7

About 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129245409) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
PubChem CID129245409
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ncccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C26H26F3N7O2/c1-38-24-19(3-2-7-31-24)18-4-5-20-21(14-18)33-25(32-20)34-22-13-17(6-8-30-22)16-35-9-11-36(12-10-35)23(37)15-26(27,28)29/h2-8,13-14H,9-12,15-16H2,1H3,(H2,30,32,33,34)
InChIKeyJUZJIPXSAPYHLR-UHFFFAOYSA-N
XLogP4.37
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129245409) is 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is COc1ncccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is JUZJIPXSAPYHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-38-24-19(3-2-7-31-24)18-4-5-20-21(14-18)33-25(32-20)34-22-13-17(6-8-30-22)16-35-9-11-36(12-10-35)23(37)15-26(27,28)29/h2-8,13-14H,9-12,15-16H2,1H3,(H2,30,32,33,34).
What are the key properties of 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 525.54 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129245409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).