1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C28H30F3N9O3 — CID 129021565

IUPAC1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCOc1nc(OC)nc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5cnc6cccnc65)C(C)C4)c3C2)n1
InChIInChI=1S/C28H30F3N9O3/c1-17-13-37(11-12-40(17)23(41)15-39-16-33-21-5-4-9-32-24(21)39)22-7-6-20(28(29,30)31)18-8-10-38(14-19(18)22)25-34-26(42-2)36-27(35-25)43-3/h4-7,9,16-17H,8,10-15H2,1-3H3
InChIKeyYLKOADDUJIAJFF-UHFFFAOYSA-N
MW597.60 g/mol
LogP2.95
Rot. Bonds6

About 1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 129021565) has the molecular formula C28H30F3N9O3 and a molecular weight of 597.60 g/mol. Its IUPAC name is 1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID129021565
Molecular FormulaC28H30F3N9O3
Molecular Weight597.60 g/mol
Exact Mass597.24
IUPAC Name1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCOc1nc(OC)nc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5cnc6cccnc65)C(C)C4)c3C2)n1
InChIInChI=1S/C28H30F3N9O3/c1-17-13-37(11-12-40(17)23(41)15-39-16-33-21-5-4-9-32-24(21)39)22-7-6-20(28(29,30)31)18-8-10-38(14-19(18)22)25-34-26(42-2)36-27(35-25)43-3/h4-7,9,16-17H,8,10-15H2,1-3H3
InChIKeyYLKOADDUJIAJFF-UHFFFAOYSA-N
XLogP2.95
TPSA114.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.60
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 129021565) is 1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is COc1nc(OC)nc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5cnc6cccnc65)C(C)C4)c3C2)n1.
What is the InChIKey of 1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is YLKOADDUJIAJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O3/c1-17-13-37(11-12-40(17)23(41)15-39-16-33-21-5-4-9-32-24(21)39)22-7-6-20(28(29,30)31)18-8-10-38(14-19(18)22)25-34-26(42-2)36-27(35-25)43-3/h4-7,9,16-17H,8,10-15H2,1-3H3.
What are the key properties of 1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 597.60 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 129021565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).