5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline

C25H23F4N5 — CID 156557613

IUPAC5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCC(F)(F)C1(CCc2cccc3c2CCCN3c2nc3nncn3c3ccc(F)c(F)c23)CC1
InChIInChI=1S/C25H23F4N5/c1-24(28,29)25(11-12-25)10-9-15-4-2-6-18-16(15)5-3-13-33(18)22-20-19(8-7-17(26)21(20)27)34-14-30-32-23(34)31-22/h2,4,6-8,14H,3,5,9-13H2,1H3
InChIKeyPSSVZGGQCUBHFP-UHFFFAOYSA-N
MW469.49 g/mol
LogP6.01
Rot. Bonds5

About 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline

5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156557613) has the molecular formula C25H23F4N5 and a molecular weight of 469.49 g/mol. Its IUPAC name is 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156557613
Molecular FormulaC25H23F4N5
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCC(F)(F)C1(CCc2cccc3c2CCCN3c2nc3nncn3c3ccc(F)c(F)c23)CC1
InChIInChI=1S/C25H23F4N5/c1-24(28,29)25(11-12-25)10-9-15-4-2-6-18-16(15)5-3-13-33(18)22-20-19(8-7-17(26)21(20)27)34-14-30-32-23(34)31-22/h2,4,6-8,14H,3,5,9-13H2,1H3
InChIKeyPSSVZGGQCUBHFP-UHFFFAOYSA-N
XLogP6.01
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline (CID 156557613) is 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline is CC(F)(F)C1(CCc2cccc3c2CCCN3c2nc3nncn3c3ccc(F)c(F)c23)CC1.
What is the InChIKey of 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is PSSVZGGQCUBHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5/c1-24(28,29)25(11-12-25)10-9-15-4-2-6-18-16(15)5-3-13-33(18)22-20-19(8-7-17(26)21(20)27)34-14-30-32-23(34)31-22/h2,4,6-8,14H,3,5,9-13H2,1H3.
What are the key properties of 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 469.49 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156557613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).