7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one

C20H15ClF3N5O3 — CID 165400931

IUPAC7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(CN2C(=O)OC3(COC3)c3cnc(Cl)nc32)cc1
InChIInChI=1S/C20H15ClF3N5O3/c1-11-6-15(20(22,23)24)27-29(11)13-4-2-12(3-5-13)8-28-16-14(7-25-17(21)26-16)19(9-31-10-19)32-18(28)30/h2-7H,8-10H2,1H3
InChIKeyNPFUENQEXSIKPJ-UHFFFAOYSA-N
MW465.82 g/mol
LogP4.03
Rot. Bonds3

About 7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one

7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one (PubChem CID 165400931) has the molecular formula C20H15ClF3N5O3 and a molecular weight of 465.82 g/mol. Its IUPAC name is 7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one.

Molecular Properties

Compound Name7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
PubChem CID165400931
Molecular FormulaC20H15ClF3N5O3
Molecular Weight465.82 g/mol
Exact Mass465.08
IUPAC Name7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(CN2C(=O)OC3(COC3)c3cnc(Cl)nc32)cc1
InChIInChI=1S/C20H15ClF3N5O3/c1-11-6-15(20(22,23)24)27-29(11)13-4-2-12(3-5-13)8-28-16-14(7-25-17(21)26-16)19(9-31-10-19)32-18(28)30/h2-7H,8-10H2,1H3
InChIKeyNPFUENQEXSIKPJ-UHFFFAOYSA-N
XLogP4.03
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.82
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one with MolForge

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Related Compounds

7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
CID 165400900
7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
CID 165400948
[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 19627300
9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
CID 175790997
2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
CID 170641586
5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine
CID 157464435
7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
CID 165400955
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 19616585
1-[4-(bromomethyl)phenyl]-5-ethoxy-3-(trifluoromethyl)pyrazole
CID 164881010
2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
CID 170641529
4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine
CID 177165312
2-chloro-7-methyl-9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine
CID 165135217

Frequently Asked Questions

What is the IUPAC name of 7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one?
The IUPAC name of 7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one (CID 165400931) is 7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one.
What is the SMILES notation for 7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one?
The canonical SMILES for 7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one is Cc1cc(C(F)(F)F)nn1-c1ccc(CN2C(=O)OC3(COC3)c3cnc(Cl)nc32)cc1.
What is the InChIKey of 7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one?
The InChIKey is NPFUENQEXSIKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O3/c1-11-6-15(20(22,23)24)27-29(11)13-4-2-12(3-5-13)8-28-16-14(7-25-17(21)26-16)19(9-31-10-19)32-18(28)30/h2-7H,8-10H2,1H3.
What are the key properties of 7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one?
7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one has a molecular weight of 465.82 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one is sourced from PubChem (CID 165400931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).