6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

C26H17F4N7 — CID 166549338

IUPAC6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(C#Cc5cnc(C(F)(F)F)nc5)cccc43)c3c(F)cccc3n12
InChIInChI=1S/C26H17F4N7/c1-15-34-35-25-33-23(22-19(27)7-3-9-21(22)37(15)25)36-12-4-6-18-17(5-2-8-20(18)36)11-10-16-13-31-24(32-14-16)26(28,29)30/h2-3,5,7-9,13-14H,4,6,12H2,1H3
InChIKeyPIJADZQRWMTCJN-UHFFFAOYSA-N
MW503.46 g/mol
LogP5.02
Rot. Bonds1

About 6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 166549338) has the molecular formula C26H17F4N7 and a molecular weight of 503.46 g/mol. Its IUPAC name is 6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID166549338
Molecular FormulaC26H17F4N7
Molecular Weight503.46 g/mol
Exact Mass503.15
IUPAC Name6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(C#Cc5cnc(C(F)(F)F)nc5)cccc43)c3c(F)cccc3n12
InChIInChI=1S/C26H17F4N7/c1-15-34-35-25-33-23(22-19(27)7-3-9-21(22)37(15)25)36-12-4-6-18-17(5-2-8-20(18)36)11-10-16-13-31-24(32-14-16)26(28,29)30/h2-3,5,7-9,13-14H,4,6,12H2,1H3
InChIKeyPIJADZQRWMTCJN-UHFFFAOYSA-N
XLogP5.02
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 166549338) is 6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCc4c(C#Cc5cnc(C(F)(F)F)nc5)cccc43)c3c(F)cccc3n12.
What is the InChIKey of 6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is PIJADZQRWMTCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N7/c1-15-34-35-25-33-23(22-19(27)7-3-9-21(22)37(15)25)36-12-4-6-18-17(5-2-8-20(18)36)11-10-16-13-31-24(32-14-16)26(28,29)30/h2-3,5,7-9,13-14H,4,6,12H2,1H3.
What are the key properties of 6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 503.46 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 166549338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).