2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide

C27H27F3N6O2 — CID 59612506

IUPAC2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)C4)nc12
InChIInChI=1S/C27H27F3N6O2/c1-34(2)24(37)16-35-12-10-17-13-20(8-6-18(17)15-35)31-26-32-25-21(5-4-11-36(25)33-26)22-14-19(27(28,29)30)7-9-23(22)38-3/h4-9,11,13-14H,10,12,15-16H2,1-3H3,(H,31,33)
InChIKeyXAHWLEPPFDNHNZ-UHFFFAOYSA-N
MW524.55 g/mol
LogP4.61
Rot. Bonds6

About 2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide

2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide (PubChem CID 59612506) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide
PubChem CID59612506
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)C4)nc12
InChIInChI=1S/C27H27F3N6O2/c1-34(2)24(37)16-35-12-10-17-13-20(8-6-18(17)15-35)31-26-32-25-21(5-4-11-36(25)33-26)22-14-19(27(28,29)30)7-9-23(22)38-3/h4-9,11,13-14H,10,12,15-16H2,1-3H3,(H,31,33)
InChIKeyXAHWLEPPFDNHNZ-UHFFFAOYSA-N
XLogP4.61
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide (CID 59612506) is 2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide is COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)C4)nc12.
What is the InChIKey of 2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide?
The InChIKey is XAHWLEPPFDNHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-34(2)24(37)16-35-12-10-17-13-20(8-6-18(17)15-35)31-26-32-25-21(5-4-11-36(25)33-26)22-14-19(27(28,29)30)7-9-23(22)38-3/h4-9,11,13-14H,10,12,15-16H2,1-3H3,(H,31,33).
What are the key properties of 2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide?
2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide has a molecular weight of 524.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 59612506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).