1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone

C22H37F2N5O — CID 136760946

IUPAC1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1CCCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1
InChIInChI=1S/C22H37F2N5O/c1-6-27(7-2)14-20(30)28-10-8-9-15(13-28)16-11-17(21(23)24)29-19(25-16)12-18(26-29)22(3,4)5/h12,15-17,21,25H,6-11,13-14H2,1-5H3/t15?,16-,17+/m0/s1
InChIKeyRWIPENMVMNPKEB-LRUHZDSUSA-N
MW425.57 g/mol
LogP3.75
Rot. Bonds6

About 1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone

1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone (PubChem CID 136760946) has the molecular formula C22H37F2N5O and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone.

Molecular Properties

Compound Name1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone
PubChem CID136760946
Molecular FormulaC22H37F2N5O
Molecular Weight425.57 g/mol
Exact Mass425.30
IUPAC Name1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1CCCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1
InChIInChI=1S/C22H37F2N5O/c1-6-27(7-2)14-20(30)28-10-8-9-15(13-28)16-11-17(21(23)24)29-19(25-16)12-18(26-29)22(3,4)5/h12,15-17,21,25H,6-11,13-14H2,1-5H3/t15?,16-,17+/m0/s1
InChIKeyRWIPENMVMNPKEB-LRUHZDSUSA-N
XLogP3.75
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 136860850
[(3R)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 136860210
4-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 136760939
[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 136760942
1-[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-cyclopentylethanone
CID 136760719
[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 136763516
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
1-[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 136760728
1-[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 136860241
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone?
The IUPAC name of 1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone (CID 136760946) is 1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone.
What is the SMILES notation for 1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone?
The canonical SMILES for 1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone is CCN(CC)CC(=O)N1CCCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1.
What is the InChIKey of 1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone?
The InChIKey is RWIPENMVMNPKEB-LRUHZDSUSA-N. The full InChI is InChI=1S/C22H37F2N5O/c1-6-27(7-2)14-20(30)28-10-8-9-15(13-28)16-11-17(21(23)24)29-19(25-16)12-18(26-29)22(3,4)5/h12,15-17,21,25H,6-11,13-14H2,1-5H3/t15?,16-,17+/m0/s1.
What are the key properties of 1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone?
1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone has a molecular weight of 425.57 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone is sourced from PubChem (CID 136760946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).