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

C22H21F3N8 — CID 163390417

IUPAC5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine
SMILESCc1cc(N2CCn3c(nnc3C(F)(F)F)C2)cnc1CNc1cccc2c(N)nccc12
InChIInChI=1S/C22H21F3N8/c1-13-9-14(32-7-8-33-19(12-32)30-31-21(33)22(23,24)25)10-28-18(13)11-29-17-4-2-3-16-15(17)5-6-27-20(16)26/h2-6,9-10,29H,7-8,11-12H2,1H3,(H2,26,27)
InChIKeyMWDLRAJKBFJGKK-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.76
Rot. Bonds4

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

5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine (PubChem CID 163390417) has the molecular formula C22H21F3N8 and a molecular weight of 454.46 g/mol. Its IUPAC name is 5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine
PubChem CID163390417
Molecular FormulaC22H21F3N8
Molecular Weight454.46 g/mol
Exact Mass454.18
IUPAC Name5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine
SMILESCc1cc(N2CCn3c(nnc3C(F)(F)F)C2)cnc1CNc1cccc2c(N)nccc12
InChIInChI=1S/C22H21F3N8/c1-13-9-14(32-7-8-33-19(12-32)30-31-21(33)22(23,24)25)10-28-18(13)11-29-17-4-2-3-16-15(17)5-6-27-20(16)26/h2-6,9-10,29H,7-8,11-12H2,1H3,(H2,26,27)
InChIKeyMWDLRAJKBFJGKK-UHFFFAOYSA-N
XLogP3.76
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine?
The IUPAC name of 5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine (CID 163390417) is 5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine?
The canonical SMILES for 5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine is Cc1cc(N2CCn3c(nnc3C(F)(F)F)C2)cnc1CNc1cccc2c(N)nccc12.
What is the InChIKey of 5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine?
The InChIKey is MWDLRAJKBFJGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8/c1-13-9-14(32-7-8-33-19(12-32)30-31-21(33)22(23,24)25)10-28-18(13)11-29-17-4-2-3-16-15(17)5-6-27-20(16)26/h2-6,9-10,29H,7-8,11-12H2,1H3,(H2,26,27).
What are the key properties of 5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine?
5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine has a molecular weight of 454.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[3-methyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-pyridinyl]methyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 163390417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).