1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol

C26H27F3N4O2 — CID 67152562

IUPAC1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol
SMILESCCc1cc(-n2cc(C(O)CCC(F)(F)F)c3cc(-c4c(C)cccc4C)ncc32)nc(OC)n1
InChIInChI=1S/C26H27F3N4O2/c1-5-17-11-23(32-25(31-17)35-4)33-14-19(22(34)9-10-26(27,28)29)18-12-20(30-13-21(18)33)24-15(2)7-6-8-16(24)3/h6-8,11-14,22,34H,5,9-10H2,1-4H3
InChIKeyZAYZLZIUEFMWIN-UHFFFAOYSA-N
MW484.52 g/mol
LogP6.05
Rot. Bonds7

About 1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol

1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol (PubChem CID 67152562) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol
PubChem CID67152562
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol
SMILESCCc1cc(-n2cc(C(O)CCC(F)(F)F)c3cc(-c4c(C)cccc4C)ncc32)nc(OC)n1
InChIInChI=1S/C26H27F3N4O2/c1-5-17-11-23(32-25(31-17)35-4)33-14-19(22(34)9-10-26(27,28)29)18-12-20(30-13-21(18)33)24-15(2)7-6-8-16(24)3/h6-8,11-14,22,34H,5,9-10H2,1-4H3
InChIKeyZAYZLZIUEFMWIN-UHFFFAOYSA-N
XLogP6.05
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol?
The IUPAC name of 1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol (CID 67152562) is 1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for 1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for 1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol is CCc1cc(-n2cc(C(O)CCC(F)(F)F)c3cc(-c4c(C)cccc4C)ncc32)nc(OC)n1.
What is the InChIKey of 1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol?
The InChIKey is ZAYZLZIUEFMWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-5-17-11-23(32-25(31-17)35-4)33-14-19(22(34)9-10-26(27,28)29)18-12-20(30-13-21(18)33)24-15(2)7-6-8-16(24)3/h6-8,11-14,22,34H,5,9-10H2,1-4H3.
What are the key properties of 1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol?
1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol has a molecular weight of 484.52 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-dimethylphenyl)-1-(6-ethyl-2-methoxypyrimidin-4-yl)pyrrolo[2,3-c]pyridin-3-yl]-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 67152562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).