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

C23H17F3N6 — CID 165380321

IUPAC5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1ccc2c(c1)c(N1CCCc3c(C#CC4(C(F)F)CC4)cncc31)nc1nncn12
InChIInChI=1S/C23H17F3N6/c24-15-3-4-18-17(10-15)20(29-22-30-28-13-32(18)22)31-9-1-2-16-14(11-27-12-19(16)31)5-6-23(7-8-23)21(25)26/h3-4,10-13,21H,1-2,7-9H2
InChIKeyQVGJQXFEMZWAHQ-UHFFFAOYSA-N
MW434.43 g/mol
LogP4.29
Rot. Bonds2

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

5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 165380321) has the molecular formula C23H17F3N6 and a molecular weight of 434.43 g/mol. Its IUPAC name is 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID165380321
Molecular FormulaC23H17F3N6
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1ccc2c(c1)c(N1CCCc3c(C#CC4(C(F)F)CC4)cncc31)nc1nncn12
InChIInChI=1S/C23H17F3N6/c24-15-3-4-18-17(10-15)20(29-22-30-28-13-32(18)22)31-9-1-2-16-14(11-27-12-19(16)31)5-6-23(7-8-23)21(25)26/h3-4,10-13,21H,1-2,7-9H2
InChIKeyQVGJQXFEMZWAHQ-UHFFFAOYSA-N
XLogP4.29
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-[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-1,7-naphthyridin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (CID 165380321) is 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-[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-1,7-naphthyridin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline is Fc1ccc2c(c1)c(N1CCCc3c(C#CC4(C(F)F)CC4)cncc31)nc1nncn12.
What is the InChIKey of 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is QVGJQXFEMZWAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6/c24-15-3-4-18-17(10-15)20(29-22-30-28-13-32(18)22)31-9-1-2-16-14(11-27-12-19(16)31)5-6-23(7-8-23)21(25)26/h3-4,10-13,21H,1-2,7-9H2.
What are the key properties of 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 434.43 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 165380321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).