[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone

C21H26F3N5O — CID 136892469

IUPAC[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3ccncc3C)cc2N1
InChIInChI=1S/C21H26F3N5O/c1-3-14-10-18(21(22,23)24)29-19(26-14)11-16(27-29)17-6-4-5-9-28(17)20(30)15-7-8-25-12-13(15)2/h7-8,11-12,14,17-18,26H,3-6,9-10H2,1-2H3/t14-,17+,18-/m1/s1
InChIKeyNWZVDUYUOMBPCI-FHLIZLRMSA-N
MW421.47 g/mol
LogP4.65
Rot. Bonds3

About [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone

[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone (PubChem CID 136892469) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
PubChem CID136892469
Molecular FormulaC21H26F3N5O
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3ccncc3C)cc2N1
InChIInChI=1S/C21H26F3N5O/c1-3-14-10-18(21(22,23)24)29-19(26-14)11-16(27-29)17-6-4-5-9-28(17)20(30)15-7-8-25-12-13(15)2/h7-8,11-12,14,17-18,26H,3-6,9-10H2,1-2H3/t14-,17+,18-/m1/s1
InChIKeyNWZVDUYUOMBPCI-FHLIZLRMSA-N
XLogP4.65
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone with MolForge

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Related Compounds

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-dimethylpyrazol-4-yl)-[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136734871
[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 136820989
[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 136761169
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 136734873
[(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
1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 136760485
(5-ethyl-1,2-oxazol-3-yl)-[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136735047
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 136892543
(5R,7S)-5-ethyl-2-[(3R)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136892136
1-[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 136892514
[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 [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone?
The IUPAC name of [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone (CID 136892469) is [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone.
What is the SMILES notation for [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone?
The canonical SMILES for [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone is CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)c3ccncc3C)cc2N1.
What is the InChIKey of [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone?
The InChIKey is NWZVDUYUOMBPCI-FHLIZLRMSA-N. The full InChI is InChI=1S/C21H26F3N5O/c1-3-14-10-18(21(22,23)24)29-19(26-14)11-16(27-29)17-6-4-5-9-28(17)20(30)15-7-8-25-12-13(15)2/h7-8,11-12,14,17-18,26H,3-6,9-10H2,1-2H3/t14-,17+,18-/m1/s1.
What are the key properties of [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone?
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone has a molecular weight of 421.47 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 136892469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).