(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

C21H28F3N5 — CID 136892136

IUPAC(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
SMILESCC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCN(Cc4ccncc4C)C3)cc2N1
InChIInChI=1S/C21H28F3N5/c1-3-17-9-19(21(22,23)24)29-20(26-17)10-18(27-29)16-5-4-8-28(13-16)12-15-6-7-25-11-14(15)2/h6-7,10-11,16-17,19,26H,3-5,8-9,12-13H2,1-2H3/t16-,17-,19+/m1/s1
InChIKeyRWCYJNURQPBREZ-LMMKCTJWSA-N
MW407.48 g/mol
LogP4.66
Rot. Bonds4

About (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

(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 (PubChem CID 136892136) has the molecular formula C21H28F3N5 and a molecular weight of 407.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136892136
Molecular FormulaC21H28F3N5
Molecular Weight407.48 g/mol
Exact Mass407.23
IUPAC Name(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
SMILESCC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCN(Cc4ccncc4C)C3)cc2N1
InChIInChI=1S/C21H28F3N5/c1-3-17-9-19(21(22,23)24)29-20(26-17)10-18(27-29)16-5-4-8-28(13-16)12-15-6-7-25-11-14(15)2/h6-7,10-11,16-17,19,26H,3-5,8-9,12-13H2,1-2H3/t16-,17-,19+/m1/s1
InChIKeyRWCYJNURQPBREZ-LMMKCTJWSA-N
XLogP4.66
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

[(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
[(3R)-3-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 136734893
N-(2,5-dimethylphenyl)-2-[(3R)-3-[(5R,7S)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide
CID 136892156
3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane
CID 114702006
2-[(3R)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 92563417
4-[(3S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-3-yl]pyrimidine
CID 124976907
1-[4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 136760450
[(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
[(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
(5R,7R)-5-ethyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136760447
[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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCCN(Cc4ccncc4C)C3)cc2N1.
What is the InChIKey of (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?
The InChIKey is RWCYJNURQPBREZ-LMMKCTJWSA-N. The full InChI is InChI=1S/C21H28F3N5/c1-3-17-9-19(21(22,23)24)29-20(26-17)10-18(27-29)16-5-4-8-28(13-16)12-15-6-7-25-11-14(15)2/h6-7,10-11,16-17,19,26H,3-5,8-9,12-13H2,1-2H3/t16-,17-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136892136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).