(5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C21H27F3N4O2 — CID 136850955

IUPAC(5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(CN2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1OC
InChIInChI=1S/C21H27F3N4O2/c1-13-9-19(21(22,23)24)28-20(25-13)11-15(26-28)16-5-4-8-27(16)12-14-6-7-17(29-2)18(10-14)30-3/h6-7,10-11,13,16,19,25H,4-5,8-9,12H2,1-3H3/t13-,16+,19-/m1/s1
InChIKeyHYVQMWVWXLPKAJ-ACWOFJMJSA-N
MW424.47 g/mol
LogP4.54
Rot. Bonds5

About (5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

(5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136850955) has the molecular formula C21H27F3N4O2 and a molecular weight of 424.47 g/mol. Its IUPAC name is (5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136850955
Molecular FormulaC21H27F3N4O2
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Name(5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(CN2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1OC
InChIInChI=1S/C21H27F3N4O2/c1-13-9-19(21(22,23)24)28-20(25-13)11-15(26-28)16-5-4-8-27(16)12-14-6-7-17(29-2)18(10-14)30-3/h6-7,10-11,13,16,19,25H,4-5,8-9,12H2,1-3H3/t13-,16+,19-/m1/s1
InChIKeyHYVQMWVWXLPKAJ-ACWOFJMJSA-N
XLogP4.54
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

[2-methoxy-5-[[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]methanol
CID 136850953
(5R,7R)-2-[(2R)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136850960
(5R,7R)-5-methyl-2-[(2R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136850945
3-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CID 92732537
(5S,7R)-5-tert-butyl-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136761120
(5S,7R)-5-tert-butyl-2-[(2S)-1-(pyridin-3-ylmethyl)piperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136860172
1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 136850918
(2R)-2-(5-methylpyrazol-1-yl)-1-[(2R)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 136763394
4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-2-yl]-N-methylpyrimidin-2-amine
CID 127244806
3-[(2R)-1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732388
5-methyl-2-(oxan-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136841276
[3-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 136761355

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136850955) is (5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is COc1ccc(CN2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1OC.
What is the InChIKey of (5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is HYVQMWVWXLPKAJ-ACWOFJMJSA-N. The full InChI is InChI=1S/C21H27F3N4O2/c1-13-9-19(21(22,23)24)28-20(25-13)11-15(26-28)16-5-4-8-27(16)12-14-6-7-17(29-2)18(10-14)30-3/h6-7,10-11,13,16,19,25H,4-5,8-9,12H2,1-3H3/t13-,16+,19-/m1/s1.
What are the key properties of (5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 424.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136850955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).