5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

C18H15F3N6 — CID 58485887

IUPAC5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cnc2[nH]cc(Cc3cnc(Cc4cc(C(F)(F)F)n[nH]4)nc3)c2c1
InChIInChI=1S/C18H15F3N6/c1-10-2-14-12(9-25-17(14)24-6-10)3-11-7-22-16(23-8-11)5-13-4-15(27-26-13)18(19,20)21/h2,4,6-9H,3,5H2,1H3,(H,24,25)(H,26,27)
InChIKeyWIYKZAYIYWYLRZ-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.58
Rot. Bonds4

About 5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58485887) has the molecular formula C18H15F3N6 and a molecular weight of 372.35 g/mol. Its IUPAC name is 5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58485887
Molecular FormulaC18H15F3N6
Molecular Weight372.35 g/mol
Exact Mass372.13
IUPAC Name5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cnc2[nH]cc(Cc3cnc(Cc4cc(C(F)(F)F)n[nH]4)nc3)c2c1
InChIInChI=1S/C18H15F3N6/c1-10-2-14-12(9-25-17(14)24-6-10)3-11-7-22-16(23-8-11)5-13-4-15(27-26-13)18(19,20)21/h2,4,6-9H,3,5H2,1H3,(H,24,25)(H,26,27)
InChIKeyWIYKZAYIYWYLRZ-UHFFFAOYSA-N
XLogP3.58
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58485887) is 5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine is Cc1cnc2[nH]cc(Cc3cnc(Cc4cc(C(F)(F)F)n[nH]4)nc3)c2c1.
What is the InChIKey of 5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WIYKZAYIYWYLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6/c1-10-2-14-12(9-25-17(14)24-6-10)3-11-7-22-16(23-8-11)5-13-4-15(27-26-13)18(19,20)21/h2,4,6-9H,3,5H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 372.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58485887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).