1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol

C18H14F6N8O — CID 122619900

IUPAC1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol
SMILESCn1nccc1Nc1nccc(-c2ccn3c(CC(O)(C(F)(F)F)C(F)(F)F)nnc3c2)n1
InChIInChI=1S/C18H14F6N8O/c1-31-12(3-6-26-31)28-15-25-5-2-11(27-15)10-4-7-32-13(8-10)29-30-14(32)9-16(33,17(19,20)21)18(22,23)24/h2-8,33H,9H2,1H3,(H,25,27,28)
InChIKeyNEHWYNSVQZEOER-UHFFFAOYSA-N
MW472.35 g/mol
LogP3.06
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol (PubChem CID 122619900) has the molecular formula C18H14F6N8O and a molecular weight of 472.35 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol
PubChem CID122619900
Molecular FormulaC18H14F6N8O
Molecular Weight472.35 g/mol
Exact Mass472.12
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol
SMILESCn1nccc1Nc1nccc(-c2ccn3c(CC(O)(C(F)(F)F)C(F)(F)F)nnc3c2)n1
InChIInChI=1S/C18H14F6N8O/c1-31-12(3-6-26-31)28-15-25-5-2-11(27-15)10-4-7-32-13(8-10)29-30-14(32)9-16(33,17(19,20)21)18(22,23)24/h2-8,33H,9H2,1H3,(H,25,27,28)
InChIKeyNEHWYNSVQZEOER-UHFFFAOYSA-N
XLogP3.06
TPSA106.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol (CID 122619900) is 1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol is Cn1nccc1Nc1nccc(-c2ccn3c(CC(O)(C(F)(F)F)C(F)(F)F)nnc3c2)n1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol?
The InChIKey is NEHWYNSVQZEOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N8O/c1-31-12(3-6-26-31)28-15-25-5-2-11(27-15)10-4-7-32-13(8-10)29-30-14(32)9-16(33,17(19,20)21)18(22,23)24/h2-8,33H,9H2,1H3,(H,25,27,28).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol has a molecular weight of 472.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol is sourced from PubChem (CID 122619900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).