(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

C21H31F3N6 — CID 136761120

IUPAC(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
SMILESCn1cc(CN2CCCCC2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)cn1
InChIInChI=1S/C21H31F3N6/c1-20(2,3)17-10-18(21(22,23)24)30-19(26-17)9-15(27-30)16-7-5-6-8-29(16)13-14-11-25-28(4)12-14/h9,11-12,16-18,26H,5-8,10,13H2,1-4H3/t16?,17-,18+/m0/s1
InChIKeyGLIYEULSAYDNTI-UQJFVLDMSA-N
MW424.52 g/mol
LogP4.68
Rot. Bonds3

About (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

(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 (PubChem CID 136761120) has the molecular formula C21H31F3N6 and a molecular weight of 424.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136761120
Molecular FormulaC21H31F3N6
Molecular Weight424.52 g/mol
Exact Mass424.26
IUPAC Name(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
SMILESCn1cc(CN2CCCCC2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)cn1
InChIInChI=1S/C21H31F3N6/c1-20(2,3)17-10-18(21(22,23)24)30-19(26-17)9-15(27-30)16-7-5-6-8-29(16)13-14-11-25-28(4)12-14/h9,11-12,16-18,26H,5-8,10,13H2,1-4H3/t16?,17-,18+/m0/s1
InChIKeyGLIYEULSAYDNTI-UQJFVLDMSA-N
XLogP4.68
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-methoxyethanone
CID 136860159
[(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 136860155
(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
(1-methylpyrazol-4-yl)-[(2S)-2-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 136891349
[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone
CID 136760247
7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136760261
[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
4-(4-fluorophenyl)-2-methyl-6-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]pyridine
CID 95830176
cyclopropyl-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136760487
1-[3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 136671246
[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 136892558

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cc(CN2CCCCC2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)cn1.
What is the InChIKey of (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?
The InChIKey is GLIYEULSAYDNTI-UQJFVLDMSA-N. The full InChI is InChI=1S/C21H31F3N6/c1-20(2,3)17-10-18(21(22,23)24)30-19(26-17)9-15(27-30)16-7-5-6-8-29(16)13-14-11-25-28(4)12-14/h9,11-12,16-18,26H,5-8,10,13H2,1-4H3/t16?,17-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.52 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136761120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).