methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen

C22H24F3N9O2 — CID 163390449

IUPACmethyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen
SMILESCOC(=O)Nc1nccc2c(NCc3cnc(N4CCn5c(nnc5C(F)(F)F)C4)cn3)cccc12.[H][H].[H][H]
InChIInChI=1S/C22H20F3N9O2.2H2/c1-36-21(35)30-19-15-3-2-4-16(14(15)5-6-26-19)28-9-13-10-29-17(11-27-13)33-7-8-34-18(12-33)31-32-20(34)22(23,24)25;;/h2-6,10-11,28H,7-9,12H2,1H3,(H,26,30,35);2*1H
InChIKeyWOLNZQGSYFJLBI-UHFFFAOYSA-N
MW503.49 g/mol
LogP3.94
Rot. Bonds5

About methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen

methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen (PubChem CID 163390449) has the molecular formula C22H24F3N9O2 and a molecular weight of 503.49 g/mol. Its IUPAC name is methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Namemethyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen
PubChem CID163390449
Molecular FormulaC22H24F3N9O2
Molecular Weight503.49 g/mol
Exact Mass503.20
IUPAC Namemethyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen
SMILESCOC(=O)Nc1nccc2c(NCc3cnc(N4CCn5c(nnc5C(F)(F)F)C4)cn3)cccc12.[H][H].[H][H]
InChIInChI=1S/C22H20F3N9O2.2H2/c1-36-21(35)30-19-15-3-2-4-16(14(15)5-6-26-19)28-9-13-10-29-17(11-27-13)33-7-8-34-18(12-33)31-32-20(34)22(23,24)25;;/h2-6,10-11,28H,7-9,12H2,1H3,(H,26,30,35);2*1H
InChIKeyWOLNZQGSYFJLBI-UHFFFAOYSA-N
XLogP3.94
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen?
The IUPAC name of methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen (CID 163390449) is methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen.
What is the SMILES notation for methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen?
The canonical SMILES for methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen is COC(=O)Nc1nccc2c(NCc3cnc(N4CCn5c(nnc5C(F)(F)F)C4)cn3)cccc12.[H][H].[H][H].
What is the InChIKey of methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen?
The InChIKey is WOLNZQGSYFJLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N9O2.2H2/c1-36-21(35)30-19-15-3-2-4-16(14(15)5-6-26-19)28-9-13-10-29-17(11-27-13)33-7-8-34-18(12-33)31-32-20(34)22(23,24)25;;/h2-6,10-11,28H,7-9,12H2,1H3,(H,26,30,35);2*1H.
What are the key properties of methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen?
methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen has a molecular weight of 503.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[[5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrazin-2-yl]methylamino]isoquinolin-1-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 163390449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).