[(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone

C22H28F3N5O — CID 136775087

IUPAC[(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccccn4)C3)cc2N1
InChIInChI=1S/C22H28F3N5O/c1-21(2,3)17-12-18(22(23,24)25)30-19(27-17)11-16(28-30)14-7-6-10-29(13-14)20(31)15-8-4-5-9-26-15/h4-5,8-9,11,14,17-18,27H,6-7,10,12-13H2,1-3H3/t14-,17+,18+/m1/s1
InChIKeyYFGIYBBEGZATNI-JLSDUUJJSA-N
MW435.49 g/mol
LogP4.63
Rot. Bonds2

About [(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone

[(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 136775087) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is [(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
PubChem CID136775087
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name[(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccccn4)C3)cc2N1
InChIInChI=1S/C22H28F3N5O/c1-21(2,3)17-12-18(22(23,24)25)30-19(27-17)11-16(28-30)14-7-6-10-29(13-14)20(31)15-8-4-5-9-26-15/h4-5,8-9,11,14,17-18,27H,6-7,10,12-13H2,1-3H3/t14-,17+,18+/m1/s1
InChIKeyYFGIYBBEGZATNI-JLSDUUJJSA-N
XLogP4.63
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[4-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 136761249
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
[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone
CID 136760247
[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
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-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 136886451
(1-methylpyrazol-3-yl)-[(3S)-3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 135963333
1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone
CID 136760260
(4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 137072598
2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 171670752
(5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 135764520
[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670730

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone (CID 136775087) is [(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone is CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccccn4)C3)cc2N1.
What is the InChIKey of [(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is YFGIYBBEGZATNI-JLSDUUJJSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-21(2,3)17-12-18(22(23,24)25)30-19(27-17)11-16(28-30)14-7-6-10-29(13-14)20(31)15-8-4-5-9-26-15/h4-5,8-9,11,14,17-18,27H,6-7,10,12-13H2,1-3H3/t14-,17+,18+/m1/s1.
What are the key properties of [(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
[(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 435.49 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 136775087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).