7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine

C18H21ClF4N4O2 — CID 164535488

IUPAC7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
SMILESCCCC1(COc2nc(OCC(F)(F)F)c3cnc(Cl)c(F)c3n2)CCCN1C
InChIInChI=1S/C18H21ClF4N4O2/c1-3-5-17(6-4-7-27(17)2)9-29-16-25-13-11(8-24-14(19)12(13)20)15(26-16)28-10-18(21,22)23/h8H,3-7,9-10H2,1-2H3
InChIKeyVIUWWSYOTHBJKM-UHFFFAOYSA-N
MW436.84 g/mol
LogP4.40
Rot. Bonds7

About 7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine

7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine (PubChem CID 164535488) has the molecular formula C18H21ClF4N4O2 and a molecular weight of 436.84 g/mol. Its IUPAC name is 7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
PubChem CID164535488
Molecular FormulaC18H21ClF4N4O2
Molecular Weight436.84 g/mol
Exact Mass436.13
IUPAC Name7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
SMILESCCCC1(COc2nc(OCC(F)(F)F)c3cnc(Cl)c(F)c3n2)CCCN1C
InChIInChI=1S/C18H21ClF4N4O2/c1-3-5-17(6-4-7-27(17)2)9-29-16-25-13-11(8-24-14(19)12(13)20)15(26-16)28-10-18(21,22)23/h8H,3-7,9-10H2,1-2H3
InChIKeyVIUWWSYOTHBJKM-UHFFFAOYSA-N
XLogP4.40
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.84
LogP ≤ 54.40
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-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine (CID 164535488) is 7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine is CCCC1(COc2nc(OCC(F)(F)F)c3cnc(Cl)c(F)c3n2)CCCN1C.
What is the InChIKey of 7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine?
The InChIKey is VIUWWSYOTHBJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF4N4O2/c1-3-5-17(6-4-7-27(17)2)9-29-16-25-13-11(8-24-14(19)12(13)20)15(26-16)28-10-18(21,22)23/h8H,3-7,9-10H2,1-2H3.
What are the key properties of 7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine?
7-chloro-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine has a molecular weight of 436.84 g/mol, XLogP of 4.40, 7 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-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 164535488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).