(4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

C21H26F3N5O2 — CID 95801696

IUPAC(4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCc1cc2nc(C3CCN(C(=O)[C@H]4CC(=O)N(C(C)C)C4)CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H26F3N5O2/c1-12(2)28-11-15(9-19(28)30)20(31)27-6-4-14(5-7-27)16-10-17(21(22,23)24)29-18(25-16)8-13(3)26-29/h8,10,12,14-15H,4-7,9,11H2,1-3H3/t15-/m0/s1
InChIKeyVNIKPFXSUWKVSU-HNNXBMFYSA-N
MW437.47 g/mol
LogP3.02
Rot. Bonds3

About (4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

(4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 95801696) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is (4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID95801696
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name(4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCc1cc2nc(C3CCN(C(=O)[C@H]4CC(=O)N(C(C)C)C4)CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H26F3N5O2/c1-12(2)28-11-15(9-19(28)30)20(31)27-6-4-14(5-7-27)16-10-17(21(22,23)24)29-18(25-16)8-13(3)26-29/h8,10,12,14-15H,4-7,9,11H2,1-3H3/t15-/m0/s1
InChIKeyVNIKPFXSUWKVSU-HNNXBMFYSA-N
XLogP3.02
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-4-[3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 110238602
[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone
CID 110220905
[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
CID 98070980
(2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
CID 95801719
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
CID 95801688
3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 110245114
(1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110220960
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95801662
[3-(dimethylamino)phenyl]-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 95801664
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 46953627
(4S)-4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 99795480
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 95801691

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (CID 95801696) is (4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is Cc1cc2nc(C3CCN(C(=O)[C@H]4CC(=O)N(C(C)C)C4)CC3)cc(C(F)(F)F)n2n1.
What is the InChIKey of (4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is VNIKPFXSUWKVSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-12(2)28-11-15(9-19(28)30)20(31)27-6-4-14(5-7-27)16-10-17(21(22,23)24)29-18(25-16)8-13(3)26-29/h8,10,12,14-15H,4-7,9,11H2,1-3H3/t15-/m0/s1.
What are the key properties of (4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
(4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 437.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 95801696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).