(3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone

C19H15F3N2OS — CID 71713020

IUPAC(3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCc2nc(C#Cc3ccc(F)cc3)sc2C1
InChIInChI=1S/C19H15F3N2OS/c20-14-4-1-12(2-5-14)3-6-17-23-15-7-8-24(11-16(15)26-17)18(25)13-9-19(21,22)10-13/h1-2,4-5,13H,7-11H2
InChIKeyDYYLIXFEKVRKRW-UHFFFAOYSA-N
MW376.40 g/mol
LogP3.61
Rot. Bonds1

About (3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone

(3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (PubChem CID 71713020) has the molecular formula C19H15F3N2OS and a molecular weight of 376.40 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
PubChem CID71713020
Molecular FormulaC19H15F3N2OS
Molecular Weight376.40 g/mol
Exact Mass376.09
IUPAC Name(3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCc2nc(C#Cc3ccc(F)cc3)sc2C1
InChIInChI=1S/C19H15F3N2OS/c20-14-4-1-12(2-5-14)3-6-17-23-15-7-8-24(11-16(15)26-17)18(25)13-9-19(21,22)10-13/h1-2,4-5,13H,7-11H2
InChIKeyDYYLIXFEKVRKRW-UHFFFAOYSA-N
XLogP3.61
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (CID 71713020) is (3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is O=C(C1CC(F)(F)C1)N1CCc2nc(C#Cc3ccc(F)cc3)sc2C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The InChIKey is DYYLIXFEKVRKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2OS/c20-14-4-1-12(2-5-14)3-6-17-23-15-7-8-24(11-16(15)26-17)18(25)13-9-19(21,22)10-13/h1-2,4-5,13H,7-11H2.
What are the key properties of (3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
(3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone has a molecular weight of 376.40 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[2-[2-(4-fluorophenyl)ethynyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is sourced from PubChem (CID 71713020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).