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

C12H9Cl2F3N4 — CID 166157617

IUPAC2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(N3CCCC(F)(F)C3)nc(Cl)nc12
InChIInChI=1S/C12H9Cl2F3N4/c13-9-7(15)8-6(4-18-9)10(20-11(14)19-8)21-3-1-2-12(16,17)5-21/h4H,1-3,5H2
InChIKeyFGUPUPCXKPYIMJ-UHFFFAOYSA-N
MW337.13 g/mol
LogP3.71
Rot. Bonds1

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

2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 166157617) has the molecular formula C12H9Cl2F3N4 and a molecular weight of 337.13 g/mol. Its IUPAC name is 2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID166157617
Molecular FormulaC12H9Cl2F3N4
Molecular Weight337.13 g/mol
Exact Mass336.02
IUPAC Name2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(N3CCCC(F)(F)C3)nc(Cl)nc12
InChIInChI=1S/C12H9Cl2F3N4/c13-9-7(15)8-6(4-18-9)10(20-11(14)19-8)21-3-1-2-12(16,17)5-21/h4H,1-3,5H2
InChIKeyFGUPUPCXKPYIMJ-UHFFFAOYSA-N
XLogP3.71
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine (CID 166157617) is 2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine is Fc1c(Cl)ncc2c(N3CCCC(F)(F)C3)nc(Cl)nc12.
What is the InChIKey of 2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is FGUPUPCXKPYIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3N4/c13-9-7(15)8-6(4-18-9)10(20-11(14)19-8)21-3-1-2-12(16,17)5-21/h4H,1-3,5H2.
What are the key properties of 2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine?
2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 337.13 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 166157617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).