5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine

C13H11Cl2F3N4S — CID 170554040

IUPAC5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CCCC(F)(F)C2)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C13H11Cl2F3N4S/c1-23-12-19-8-6(9(14)20-10(15)7(8)16)11(21-12)22-4-2-3-13(17,18)5-22/h2-5H2,1H3
InChIKeyLBIMLDFCNSZQJX-UHFFFAOYSA-N
MW383.23 g/mol
LogP4.43
Rot. Bonds2

About 5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine

5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 170554040) has the molecular formula C13H11Cl2F3N4S and a molecular weight of 383.23 g/mol. Its IUPAC name is 5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID170554040
Molecular FormulaC13H11Cl2F3N4S
Molecular Weight383.23 g/mol
Exact Mass382.00
IUPAC Name5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CCCC(F)(F)C2)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C13H11Cl2F3N4S/c1-23-12-19-8-6(9(14)20-10(15)7(8)16)11(21-12)22-4-2-3-13(17,18)5-22/h2-5H2,1H3
InChIKeyLBIMLDFCNSZQJX-UHFFFAOYSA-N
XLogP4.43
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 170554040) is 5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is CSc1nc(N2CCCC(F)(F)C2)c2c(Cl)nc(Cl)c(F)c2n1.
What is the InChIKey of 5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is LBIMLDFCNSZQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F3N4S/c1-23-12-19-8-6(9(14)20-10(15)7(8)16)11(21-12)22-4-2-3-13(17,18)5-22/h2-5H2,1H3.
What are the key properties of 5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 383.23 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 170554040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).