6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

C25H22F5N5 — CID 167219173

IUPAC6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(CCC5(C(F)(F)F)CC5)cccc43)c3c(F)cc(F)cc3n12
InChIInChI=1S/C25H22F5N5/c1-14-32-33-23-31-22(21-18(27)12-16(26)13-20(21)35(14)23)34-11-3-5-17-15(4-2-6-19(17)34)7-8-24(9-10-24)25(28,29)30/h2,4,6,12-13H,3,5,7-11H2,1H3
InChIKeyPTRGJJYJIYJQHW-UHFFFAOYSA-N
MW487.48 g/mol
LogP6.22
Rot. Bonds4

About 6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 167219173) has the molecular formula C25H22F5N5 and a molecular weight of 487.48 g/mol. Its IUPAC name is 6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID167219173
Molecular FormulaC25H22F5N5
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(CCC5(C(F)(F)F)CC5)cccc43)c3c(F)cc(F)cc3n12
InChIInChI=1S/C25H22F5N5/c1-14-32-33-23-31-22(21-18(27)12-16(26)13-20(21)35(14)23)34-11-3-5-17-15(4-2-6-19(17)34)7-8-24(9-10-24)25(28,29)30/h2,4,6,12-13H,3,5,7-11H2,1H3
InChIKeyPTRGJJYJIYJQHW-UHFFFAOYSA-N
XLogP6.22
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline with MolForge

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Related Compounds

N,3-dimethyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 16023100
N-benzyl-2-(2,4-dimethylindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 90032634
5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
CID 765724
5-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-3-methyl[1,2,4]triazolo[4,3-c]quinazoline
CID 15990148
1-{5-Methyl-2-phenyl-[1,2,4]triazolo[1,5-A]pyrimidin-7-YL}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 16014499
N-benzyl-2-[2-methyl-4-(2H-tetrazol-5-yl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 127041309
N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 90032147
US11845723, Example 120
CID 156536217
US11845723, Example 706
CID 156536227
US11845723, Example 779
CID 156536236
US11845723, Example 745
CID 156536240
US11845723, Example 613
CID 156536251

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 167219173) is 6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCc4c(CCC5(C(F)(F)F)CC5)cccc43)c3c(F)cc(F)cc3n12.
What is the InChIKey of 6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is PTRGJJYJIYJQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5/c1-14-32-33-23-31-22(21-18(27)12-16(26)13-20(21)35(14)23)34-11-3-5-17-15(4-2-6-19(17)34)7-8-24(9-10-24)25(28,29)30/h2,4,6,12-13H,3,5,7-11H2,1H3.
What are the key properties of 6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 487.48 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 167219173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).