[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C26H22F3N3O4 — CID 92736061

IUPAC[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)O[C@@H]3CC(C)(C)Oc4ccccc43)c2n1
InChIInChI=1S/C26H22F3N3O4/c1-25(2)13-21(16-9-5-7-11-20(16)36-25)35-24(33)17-14-30-32-22(26(27,28)29)12-18(31-23(17)32)15-8-4-6-10-19(15)34-3/h4-12,14,21H,13H2,1-3H3/t21-/m1/s1
InChIKeyYPYSYZTUXMNXPL-OAQYLSRUSA-N
MW497.47 g/mol
LogP5.88
Rot. Bonds4

About [(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 92736061) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is [(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID92736061
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC Name[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)O[C@@H]3CC(C)(C)Oc4ccccc43)c2n1
InChIInChI=1S/C26H22F3N3O4/c1-25(2)13-21(16-9-5-7-11-20(16)36-25)35-24(33)17-14-30-32-22(26(27,28)29)12-18(31-23(17)32)15-8-4-6-10-19(15)34-3/h4-12,14,21H,13H2,1-3H3/t21-/m1/s1
InChIKeyYPYSYZTUXMNXPL-OAQYLSRUSA-N
XLogP5.88
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of [(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 92736061) is [(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for [(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for [(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)O[C@@H]3CC(C)(C)Oc4ccccc43)c2n1.
What is the InChIKey of [(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is YPYSYZTUXMNXPL-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c1-25(2)13-21(16-9-5-7-11-20(16)36-25)35-24(33)17-14-30-32-22(26(27,28)29)12-18(31-23(17)32)15-8-4-6-10-19(15)34-3/h4-12,14,21H,13H2,1-3H3/t21-/m1/s1.
What are the key properties of [(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 497.47 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 92736061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).