[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

C21H27F3N4O2 — CID 136850953

IUPAC[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
SMILESCOc1ccc(CN2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1CO
InChIInChI=1S/C21H27F3N4O2/c1-13-8-19(21(22,23)24)28-20(25-13)10-16(26-28)17-4-3-7-27(17)11-14-5-6-18(30-2)15(9-14)12-29/h5-6,9-10,13,17,19,25,29H,3-4,7-8,11-12H2,1-2H3/t13-,17+,19-/m1/s1
InChIKeyNKNFNIKJSBTVBC-XVGQJIODSA-N
MW424.47 g/mol
LogP4.03
Rot. Bonds5

About [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

[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 (PubChem CID 136850953) has the molecular formula C21H27F3N4O2 and a molecular weight of 424.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID136850953
Molecular FormulaC21H27F3N4O2
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Name[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
SMILESCOc1ccc(CN2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1CO
InChIInChI=1S/C21H27F3N4O2/c1-13-8-19(21(22,23)24)28-20(25-13)10-16(26-28)17-4-3-7-27(17)11-14-5-6-18(30-2)15(9-14)12-29/h5-6,9-10,13,17,19,25,29H,3-4,7-8,11-12H2,1-2H3/t13-,17+,19-/m1/s1
InChIKeyNKNFNIKJSBTVBC-XVGQJIODSA-N
XLogP4.03
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

(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
(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
[2-methoxy-5-[[(2R)-2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]methanol
CID 92553389
(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
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
(5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136734883
(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
3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732130
(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
(5-ethyl-3-methyl-1,2-oxazol-4-yl)-[2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136760524
3-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CID 92732537

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(CN2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1CO.
What is the InChIKey of [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?
The InChIKey is NKNFNIKJSBTVBC-XVGQJIODSA-N. The full InChI is InChI=1S/C21H27F3N4O2/c1-13-8-19(21(22,23)24)28-20(25-13)10-16(26-28)17-4-3-7-27(17)11-14-5-6-18(30-2)15(9-14)12-29/h5-6,9-10,13,17,19,25,29H,3-4,7-8,11-12H2,1-2H3/t13-,17+,19-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 424.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 136850953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).