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

C22H33F2N5O2 — CID 136760863

IUPAC1-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
SMILESCc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)C1)N2
InChIInChI=1S/C22H33F2N5O2/c1-13-8-18-25-16(10-17(20(23)24)29(18)26-13)14-6-5-7-27(11-14)21(31)15-9-19(30)28(12-15)22(2,3)4/h8,14-17,20,25H,5-7,9-12H2,1-4H3/t14?,15?,16-,17+/m0/s1
InChIKeyOZRPUBLZGFVGPK-SJJHQCBESA-N
MW437.54 g/mol
LogP3.07
Rot. Bonds3

About 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

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 (PubChem CID 136760863) has the molecular formula C22H33F2N5O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID136760863
Molecular FormulaC22H33F2N5O2
Molecular Weight437.54 g/mol
Exact Mass437.26
IUPAC Name1-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
SMILESCc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)C1)N2
InChIInChI=1S/C22H33F2N5O2/c1-13-8-18-25-16(10-17(20(23)24)29(18)26-13)14-6-5-7-27(11-14)21(31)15-9-19(30)28(12-15)22(2,3)4/h8,14-17,20,25H,5-7,9-12H2,1-4H3/t14?,15?,16-,17+/m0/s1
InChIKeyOZRPUBLZGFVGPK-SJJHQCBESA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
[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
[(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
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-(3,5-dimethylphenoxy)propan-1-one
CID 136760871

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)C1)N2.
What is the InChIKey of 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?
The InChIKey is OZRPUBLZGFVGPK-SJJHQCBESA-N. The full InChI is InChI=1S/C22H33F2N5O2/c1-13-8-18-25-16(10-17(20(23)24)29(18)26-13)14-6-5-7-27(11-14)21(31)15-9-19(30)28(12-15)22(2,3)4/h8,14-17,20,25H,5-7,9-12H2,1-4H3/t14?,15?,16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.54 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136760863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).