5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline

C25H20F3N5 — CID 156536712

IUPAC5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(C#CC5(C(F)F)CC5)cccc43)c3cc(F)ccc3n12
InChIInChI=1S/C25H20F3N5/c1-15-30-31-24-29-22(19-14-17(26)7-8-21(19)33(15)24)32-13-3-5-18-16(4-2-6-20(18)32)9-10-25(11-12-25)23(27)28/h2,4,6-8,14,23H,3,5,11-13H2,1H3
InChIKeyVVYMJYHKYKBMTF-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.21
Rot. Bonds2

About 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline

5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156536712) has the molecular formula C25H20F3N5 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156536712
Molecular FormulaC25H20F3N5
Molecular Weight447.46 g/mol
Exact Mass447.17
IUPAC Name5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(C#CC5(C(F)F)CC5)cccc43)c3cc(F)ccc3n12
InChIInChI=1S/C25H20F3N5/c1-15-30-31-24-29-22(19-14-17(26)7-8-21(19)33(15)24)32-13-3-5-18-16(4-2-6-20(18)32)9-10-25(11-12-25)23(27)28/h2,4,6-8,14,23H,3,5,11-13H2,1H3
InChIKeyVVYMJYHKYKBMTF-UHFFFAOYSA-N
XLogP5.21
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[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-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (CID 156536712) is 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCc4c(C#CC5(C(F)F)CC5)cccc43)c3cc(F)ccc3n12.
What is the InChIKey of 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is VVYMJYHKYKBMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5/c1-15-30-31-24-29-22(19-14-17(26)7-8-21(19)33(15)24)32-13-3-5-18-16(4-2-6-20(18)32)9-10-25(11-12-25)23(27)28/h2,4,6-8,14,23H,3,5,11-13H2,1H3.
What are the key properties of 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 447.46 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156536712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).