(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

C24H32F2N4O2 — CID 136860949

IUPAC(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
SMILESCc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@@H](C)Oc3ccc(C)c(C)c3)C1)N2
InChIInChI=1S/C24H32F2N4O2/c1-14-7-8-19(10-15(14)2)32-17(4)24(31)29-9-5-6-18(13-29)20-12-21(23(25)26)30-22(27-20)11-16(3)28-30/h7-8,10-11,17-18,20-21,23,27H,5-6,9,12-13H2,1-4H3/t17-,18-,20+,21-/m1/s1
InChIKeyPEMQDTJGQKLLKZ-RMVXJAJNSA-N
MW446.54 g/mol
LogP4.50
Rot. Bonds5

About (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

(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 (PubChem CID 136860949) has the molecular formula C24H32F2N4O2 and a molecular weight of 446.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136860949
Molecular FormulaC24H32F2N4O2
Molecular Weight446.54 g/mol
Exact Mass446.25
IUPAC Name(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
SMILESCc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@@H](C)Oc3ccc(C)c(C)c3)C1)N2
InChIInChI=1S/C24H32F2N4O2/c1-14-7-8-19(10-15(14)2)32-17(4)24(31)29-9-5-6-18(13-29)20-12-21(23(25)26)30-22(27-20)11-16(3)28-30/h7-8,10-11,17-18,20-21,23,27H,5-6,9,12-13H2,1-4H3/t17-,18-,20+,21-/m1/s1
InChIKeyPEMQDTJGQKLLKZ-RMVXJAJNSA-N
XLogP4.50
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
(2S)-1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-fluorophenoxy)propan-1-one
CID 136860561
cyclopropyl-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136760818
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
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
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
[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
[(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-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 136860737
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@@H](C)Oc3ccc(C)c(C)c3)C1)N2.
What is the InChIKey of (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?
The InChIKey is PEMQDTJGQKLLKZ-RMVXJAJNSA-N. The full InChI is InChI=1S/C24H32F2N4O2/c1-14-7-8-19(10-15(14)2)32-17(4)24(31)29-9-5-6-18(13-29)20-12-21(23(25)26)30-22(27-20)11-16(3)28-30/h7-8,10-11,17-18,20-21,23,27H,5-6,9,12-13H2,1-4H3/t17-,18-,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.54 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136860949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).