7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C17H18ClF5N4O2 — CID 164534410

IUPAC7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(OCC(F)(F)F)c2cnc(Cl)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C10H6ClF4N3O2.C7H12FN/c1-19-9-17-6-4(2-16-7(11)5(6)12)8(18-9)20-3-10(13,14)15;8-6-4-7-2-1-3-9(7)5-6/h2H,3H2,1H3;6-7H,1-5H2
InChIKeyWIKORZRUJUXXBO-UHFFFAOYSA-N
MW440.80 g/mol
LogP3.96
Rot. Bonds3

About 7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 164534410) has the molecular formula C17H18ClF5N4O2 and a molecular weight of 440.80 g/mol. Its IUPAC name is 7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID164534410
Molecular FormulaC17H18ClF5N4O2
Molecular Weight440.80 g/mol
Exact Mass440.10
IUPAC Name7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(OCC(F)(F)F)c2cnc(Cl)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C10H6ClF4N3O2.C7H12FN/c1-19-9-17-6-4(2-16-7(11)5(6)12)8(18-9)20-3-10(13,14)15;8-6-4-7-2-1-3-9(7)5-6/h2H,3H2,1H3;6-7H,1-5H2
InChIKeyWIKORZRUJUXXBO-UHFFFAOYSA-N
XLogP3.96
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.80
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 164534410) is 7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(OCC(F)(F)F)c2cnc(Cl)c(F)c2n1.FC1CC2CCCN2C1.
What is the InChIKey of 7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is WIKORZRUJUXXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF4N3O2.C7H12FN/c1-19-9-17-6-4(2-16-7(11)5(6)12)8(18-9)20-3-10(13,14)15;8-6-4-7-2-1-3-9(7)5-6/h2H,3H2,1H3;6-7H,1-5H2.
What are the key properties of 7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 440.80 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-2-methoxy-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 164534410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).