2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol

C21H23F3N4O — CID 95849563

IUPAC2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol
SMILESCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3cc(C)c(O)c(C)c3)cc2n1
InChIInChI=1S/C21H23F3N4O/c1-12-7-15(8-13(2)20(12)29)11-27-6-4-5-17(27)16-10-19-25-14(3)9-18(21(22,23)24)28(19)26-16/h7-10,17,29H,4-6,11H2,1-3H3/t17-/m0/s1
InChIKeyHPNYDBYAFCACDP-KRWDZBQOSA-N
MW404.44 g/mol
LogP4.72
Rot. Bonds3

About 2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol

2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol (PubChem CID 95849563) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol
PubChem CID95849563
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol
SMILESCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3cc(C)c(O)c(C)c3)cc2n1
InChIInChI=1S/C21H23F3N4O/c1-12-7-15(8-13(2)20(12)29)11-27-6-4-5-17(27)16-10-19-25-14(3)9-18(21(22,23)24)28(19)26-16/h7-10,17,29H,4-6,11H2,1-3H3/t17-/m0/s1
InChIKeyHPNYDBYAFCACDP-KRWDZBQOSA-N
XLogP4.72
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 46955698
[2-methoxy-5-[[(2R)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]methanol
CID 92553389
2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 92553385
[2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110222467
5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670567
3-(2-methylimidazol-1-yl)-1-[2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110222380
[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 110222447
2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 92553458
[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 92588815
2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 46955651
(2,4-dimethyl-1,3-thiazol-5-yl)-[(2S)-2-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92597695
(3S)-1-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-3-pyrazol-1-ylbutan-1-one
CID 92588823

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol (CID 95849563) is 2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol is Cc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3cc(C)c(O)c(C)c3)cc2n1.
What is the InChIKey of 2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol?
The InChIKey is HPNYDBYAFCACDP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-12-7-15(8-13(2)20(12)29)11-27-6-4-5-17(27)16-10-19-25-14(3)9-18(21(22,23)24)28(19)26-16/h7-10,17,29H,4-6,11H2,1-3H3/t17-/m0/s1.
What are the key properties of 2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol?
2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol has a molecular weight of 404.44 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[[(2S)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 95849563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).