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

C20H29F3N4O — CID 136760778

IUPAC2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)CC3CCCC3)C1)N2
InChIInChI=1S/C20H29F3N4O/c1-13-9-18-24-16(11-17(20(21,22)23)27(18)25-13)15-7-4-8-26(12-15)19(28)10-14-5-2-3-6-14/h9,14-17,24H,2-8,10-12H2,1H3/t15?,16-,17+/m0/s1
InChIKeyRAOCIKLHRIJEAM-LRUHZDSUSA-N
MW398.47 g/mol
LogP4.30
Rot. Bonds3

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

2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (PubChem CID 136760778) has the molecular formula C20H29F3N4O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
PubChem CID136760778
Molecular FormulaC20H29F3N4O
Molecular Weight398.47 g/mol
Exact Mass398.23
IUPAC Name2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)CC3CCCC3)C1)N2
InChIInChI=1S/C20H29F3N4O/c1-13-9-18-24-16(11-17(20(21,22)23)27(18)25-13)15-7-4-8-26(12-15)19(28)10-14-5-2-3-6-14/h9,14-17,24H,2-8,10-12H2,1H3/t15?,16-,17+/m0/s1
InChIKeyRAOCIKLHRIJEAM-LRUHZDSUSA-N
XLogP4.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136760798
5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one
CID 136760808
3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 136860608
4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 136760792
1-methyl-5-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]pyridin-2-one
CID 136760800
1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one
CID 136892205
2-[(1S)-cyclopent-2-en-1-yl]-1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 136860591
3-(2-fluorophenyl)-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 136760586
5,5-dimethyl-4-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one
CID 136760599
[(3R)-3-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 136763513
cyclopentyl-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136860578
1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 136760579

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (CID 136760778) is 2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)CC3CCCC3)C1)N2.
What is the InChIKey of 2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The InChIKey is RAOCIKLHRIJEAM-LRUHZDSUSA-N. The full InChI is InChI=1S/C20H29F3N4O/c1-13-9-18-24-16(11-17(20(21,22)23)27(18)25-13)15-7-4-8-26(12-15)19(28)10-14-5-2-3-6-14/h9,14-17,24H,2-8,10-12H2,1H3/t15?,16-,17+/m0/s1.
What are the key properties of 2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone has a molecular weight of 398.47 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 136760778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).