(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

C22H30F3N5 — CID 136860172

IUPAC(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
SMILESCC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3Cc3cccnc3)cc2N1
InChIInChI=1S/C22H30F3N5/c1-21(2,3)18-12-19(22(23,24)25)30-20(27-18)11-16(28-30)17-8-4-5-10-29(17)14-15-7-6-9-26-13-15/h6-7,9,11,13,17-19,27H,4-5,8,10,12,14H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeyVCRMFRYYASZRSD-GBESFXJTSA-N
MW421.51 g/mol
LogP5.34
Rot. Bonds3

About (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

(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 (PubChem CID 136860172) has the molecular formula C22H30F3N5 and a molecular weight of 421.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136860172
Molecular FormulaC22H30F3N5
Molecular Weight421.51 g/mol
Exact Mass421.25
IUPAC Name(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
SMILESCC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3Cc3cccnc3)cc2N1
InChIInChI=1S/C22H30F3N5/c1-21(2,3)18-12-19(22(23,24)25)30-20(27-18)11-16(28-30)17-8-4-5-10-29(17)14-15-7-6-9-26-13-15/h6-7,9,11,13,17-19,27H,4-5,8,10,12,14H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeyVCRMFRYYASZRSD-GBESFXJTSA-N
XLogP5.34
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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-[(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-[(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
[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone
CID 136760247
5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole
CID 110225930
[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
2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrimidin-4-amine
CID 110256090
2-[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyridine
CID 95841459
2-imidazol-1-yl-6-[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrazine
CID 95838554
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3Cc3cccnc3)cc2N1.
What is the InChIKey of (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?
The InChIKey is VCRMFRYYASZRSD-GBESFXJTSA-N. The full InChI is InChI=1S/C22H30F3N5/c1-21(2,3)18-12-19(22(23,24)25)30-20(27-18)11-16(28-30)17-8-4-5-10-29(17)14-15-7-6-9-26-13-15/h6-7,9,11,13,17-19,27H,4-5,8,10,12,14H2,1-3H3/t17-,18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.51 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136860172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).