3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one

C21H22F3N5O2 — CID 95849566

IUPAC3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
SMILESCCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cc(C)c(C)[nH]c3=O)cc2n1
InChIInChI=1S/C21H22F3N5O2/c1-4-13-9-17(21(22,23)24)29-18(26-13)10-15(27-29)16-6-5-7-28(16)20(31)14-8-11(2)12(3)25-19(14)30/h8-10,16H,4-7H2,1-3H3,(H,25,30)/t16-/m0/s1
InChIKeyXJJGJZGRPBUCPD-INIZCTEOSA-N
MW433.43 g/mol
LogP3.59
Rot. Bonds3

About 3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one

3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one (PubChem CID 95849566) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
PubChem CID95849566
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
SMILESCCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cc(C)c(C)[nH]c3=O)cc2n1
InChIInChI=1S/C21H22F3N5O2/c1-4-13-9-17(21(22,23)24)29-18(26-13)10-15(27-29)16-6-5-7-28(16)20(31)14-8-11(2)12(3)25-19(14)30/h8-10,16H,4-7H2,1-3H3,(H,25,30)/t16-/m0/s1
InChIKeyXJJGJZGRPBUCPD-INIZCTEOSA-N
XLogP3.59
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-N-isobutyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 842867
1-methyl-6-oxo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 171483473
2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}acetamide hydrochloride
CID 70756280
1-[2-[5-Ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110222449
N-[6-(4-cyclohexyl-1,2,4-triazol-3-yl)-2-pyridinyl]-7-ethyl-1-methyl-6-oxo-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxamide
CID 172443996
N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 95727518
2-Methyl-7-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674335
2-Methyl-7-[5-(1-methylcyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719580
2-Methyl-6-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136761499
6-[5-Cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136761500
N-cyclohexyl-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3325795
5-cyclopropyl-N-isopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3565182

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one (CID 95849566) is 3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one is CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)c3cc(C)c(C)[nH]c3=O)cc2n1.
What is the InChIKey of 3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
The InChIKey is XJJGJZGRPBUCPD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-4-13-9-17(21(22,23)24)29-18(26-13)10-15(27-29)16-6-5-7-28(16)20(31)14-8-11(2)12(3)25-19(14)30/h8-10,16H,4-7H2,1-3H3,(H,25,30)/t16-/m0/s1.
What are the key properties of 3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one has a molecular weight of 433.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 95849566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).