5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine

C24H25F3N8O — CID 171362748

IUPAC5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine
SMILESCOCC1c2nnc(C(F)(F)F)n2CCN1c1cc(C)c(CNc2cccc3c(N)nccc23)cn1
InChIInChI=1S/C24H25F3N8O/c1-14-10-20(34-8-9-35-22(19(34)13-36-2)32-33-23(35)24(25,26)27)31-12-15(14)11-30-18-5-3-4-17-16(18)6-7-29-21(17)28/h3-7,10,12,19,30H,8-9,11,13H2,1-2H3,(H2,28,29)
InChIKeyOKKPHMPYRLURBZ-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.95
Rot. Bonds6

About 5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine

5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine (PubChem CID 171362748) has the molecular formula C24H25F3N8O and a molecular weight of 498.51 g/mol. Its IUPAC name is 5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine
PubChem CID171362748
Molecular FormulaC24H25F3N8O
Molecular Weight498.51 g/mol
Exact Mass498.21
IUPAC Name5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine
SMILESCOCC1c2nnc(C(F)(F)F)n2CCN1c1cc(C)c(CNc2cccc3c(N)nccc23)cn1
InChIInChI=1S/C24H25F3N8O/c1-14-10-20(34-8-9-35-22(19(34)13-36-2)32-33-23(35)24(25,26)27)31-12-15(14)11-30-18-5-3-4-17-16(18)6-7-29-21(17)28/h3-7,10,12,19,30H,8-9,11,13H2,1-2H3,(H2,28,29)
InChIKeyOKKPHMPYRLURBZ-UHFFFAOYSA-N
XLogP3.95
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine?
The IUPAC name of 5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine (CID 171362748) is 5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine?
The canonical SMILES for 5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine is COCC1c2nnc(C(F)(F)F)n2CCN1c1cc(C)c(CNc2cccc3c(N)nccc23)cn1.
What is the InChIKey of 5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine?
The InChIKey is OKKPHMPYRLURBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O/c1-14-10-20(34-8-9-35-22(19(34)13-36-2)32-33-23(35)24(25,26)27)31-12-15(14)11-30-18-5-3-4-17-16(18)6-7-29-21(17)28/h3-7,10,12,19,30H,8-9,11,13H2,1-2H3,(H2,28,29).
What are the key properties of 5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine?
5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine has a molecular weight of 498.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[6-[8-(methoxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-methyl-3-pyridinyl]methyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 171362748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).