7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine

C13H13ClF3N5 — CID 155211044

IUPAC7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(N3CCNC(CC(F)F)C3)ncnc12
InChIInChI=1S/C13H13ClF3N5/c14-12-10(17)11-8(4-19-12)13(21-6-20-11)22-2-1-18-7(5-22)3-9(15)16/h4,6-7,9,18H,1-3,5H2
InChIKeyICUATGJFERGIGB-UHFFFAOYSA-N
MW331.73 g/mol
LogP2.25
Rot. Bonds3

About 7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine

7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 155211044) has the molecular formula C13H13ClF3N5 and a molecular weight of 331.73 g/mol. Its IUPAC name is 7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID155211044
Molecular FormulaC13H13ClF3N5
Molecular Weight331.73 g/mol
Exact Mass331.08
IUPAC Name7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(N3CCNC(CC(F)F)C3)ncnc12
InChIInChI=1S/C13H13ClF3N5/c14-12-10(17)11-8(4-19-12)13(21-6-20-11)22-2-1-18-7(5-22)3-9(15)16/h4,6-7,9,18H,1-3,5H2
InChIKeyICUATGJFERGIGB-UHFFFAOYSA-N
XLogP2.25
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine (CID 155211044) is 7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine is Fc1c(Cl)ncc2c(N3CCNC(CC(F)F)C3)ncnc12.
What is the InChIKey of 7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is ICUATGJFERGIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5/c14-12-10(17)11-8(4-19-12)13(21-6-20-11)22-2-1-18-7(5-22)3-9(15)16/h4,6-7,9,18H,1-3,5H2.
What are the key properties of 7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine?
7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 331.73 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[3-(2,2-difluoroethyl)piperazin-1-yl]-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 155211044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).