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

C21H32F2N4O3 — CID 136860620

IUPAC1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
SMILESCc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)COC[C@@H]3CCCCO3)C1)N2
InChIInChI=1S/C21H32F2N4O3/c1-14-9-19-24-17(10-18(21(22)23)27(19)25-14)15-5-4-7-26(11-15)20(28)13-29-12-16-6-2-3-8-30-16/h9,15-18,21,24H,2-8,10-13H2,1H3/t15-,16+,17+,18-/m1/s1
InChIKeyNSWZKTCLGQYWLQ-VSZNYVQBSA-N
MW426.51 g/mol
LogP3.01
Rot. Bonds6

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

1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone (PubChem CID 136860620) has the molecular formula C21H32F2N4O3 and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
PubChem CID136860620
Molecular FormulaC21H32F2N4O3
Molecular Weight426.51 g/mol
Exact Mass426.24
IUPAC Name1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
SMILESCc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)COC[C@@H]3CCCCO3)C1)N2
InChIInChI=1S/C21H32F2N4O3/c1-14-9-19-24-17(10-18(21(22)23)27(19)25-14)15-5-4-7-26(11-15)20(28)13-29-12-16-6-2-3-8-30-16/h9,15-18,21,24H,2-8,10-13H2,1H3/t15-,16+,17+,18-/m1/s1
InChIKeyNSWZKTCLGQYWLQ-VSZNYVQBSA-N
XLogP3.01
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 136760827
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
1-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 136760831
[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 136860637
1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone
CID 136821170
[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 136760861
(2R)-1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)propan-1-one
CID 136860949
1-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,5-dimethylphenoxy)propan-1-one
CID 136760871
5-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 136760876
(4S)-4-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-5,5-dimethyloxolan-2-one
CID 136860572

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone?
The IUPAC name of 1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone (CID 136860620) is 1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone?
The canonical SMILES for 1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone is Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)COC[C@@H]3CCCCO3)C1)N2.
What is the InChIKey of 1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone?
The InChIKey is NSWZKTCLGQYWLQ-VSZNYVQBSA-N. The full InChI is InChI=1S/C21H32F2N4O3/c1-14-9-19-24-17(10-18(21(22)23)27(19)25-14)15-5-4-7-26(11-15)20(28)13-29-12-16-6-2-3-8-30-16/h9,15-18,21,24H,2-8,10-13H2,1H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of 1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone?
1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone has a molecular weight of 426.51 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone is sourced from PubChem (CID 136860620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).