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

C22H33F2N5O2 — CID 136760939

IUPAC4-[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
SMILESCN1CC(C(=O)N2CCCC([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)C2)CC1=O
InChIInChI=1S/C22H33F2N5O2/c1-22(2,3)17-10-18-25-15(9-16(20(23)24)29(18)26-17)13-6-5-7-28(12-13)21(31)14-8-19(30)27(4)11-14/h10,13-16,20,25H,5-9,11-12H2,1-4H3/t13?,14?,15-,16+/m0/s1
InChIKeyYXOCXMPPIPWYKY-SSHXOBKSSA-N
MW437.54 g/mol
LogP2.89
Rot. Bonds3

About 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

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 (PubChem CID 136760939) has the molecular formula C22H33F2N5O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID136760939
Molecular FormulaC22H33F2N5O2
Molecular Weight437.54 g/mol
Exact Mass437.26
IUPAC Name4-[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
SMILESCN1CC(C(=O)N2CCCC([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)C2)CC1=O
InChIInChI=1S/C22H33F2N5O2/c1-22(2,3)17-10-18-25-15(9-16(20(23)24)29(18)26-17)13-6-5-7-28(12-13)21(31)14-8-19(30)27(4)11-14/h10,13-16,20,25H,5-9,11-12H2,1-4H3/t13?,14?,15-,16+/m0/s1
InChIKeyYXOCXMPPIPWYKY-SSHXOBKSSA-N
XLogP2.89
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[(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
1-tert-butyl-4-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 136760863
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
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
[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-pyrrolidin-1-ylpropan-1-one
CID 136760728
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
(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
[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone
CID 136760733
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC(C(=O)N2CCCC([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)C2)CC1=O.
What is the InChIKey of 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?
The InChIKey is YXOCXMPPIPWYKY-SSHXOBKSSA-N. The full InChI is InChI=1S/C22H33F2N5O2/c1-22(2,3)17-10-18-25-15(9-16(20(23)24)29(18)26-17)13-6-5-7-28(12-13)21(31)14-8-19(30)27(4)11-14/h10,13-16,20,25H,5-9,11-12H2,1-4H3/t13?,14?,15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.54 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136760939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).