(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

C46H43BrF6N8O8 — CID 157429811

IUPAC(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
SMILESC.C.C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cc(Br)cc(C(F)(F)F)c2)c2ncccc12.COC(=O)c1nn(-c2cc(C#C[C@]3(O)CCN(C)C3=O)cc(C(F)(F)F)c2)c2ncccc12
InChIInChI=1S/C22H17F3N4O4.C15H9BrF3N3O2.C7H9NO2.2CH4/c1-28-9-7-21(32,20(28)31)6-5-13-10-14(22(23,24)25)12-15(11-13)29-18-16(4-3-8-26-18)17(27-29)19(30)33-2;1-24-14(23)12-11-3-2-4-20-13(11)22(21-12)10-6-8(15(17,18)19)5-9(16)7-10;1-3-7(10)4-5-8(2)6(7)9;;/h3-4,8,10-12,32H,7,9H2,1-2H3;2-7H,1H3;1,10H,4-5H2,2H3;2*1H4/t21-;;7-;;/m0.0../s1
InChIKeyBQJXQJMGWHFWKC-PNVAASFMSA-N
MW1029.79 g/mol
LogP6.64
Rot. Bonds4

About (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 157429811) has the molecular formula C46H43BrF6N8O8 and a molecular weight of 1029.79 g/mol. Its IUPAC name is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
PubChem CID157429811
Molecular FormulaC46H43BrF6N8O8
Molecular Weight1029.79 g/mol
Exact Mass1028.23
IUPAC Name(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
SMILESC.C.C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cc(Br)cc(C(F)(F)F)c2)c2ncccc12.COC(=O)c1nn(-c2cc(C#C[C@]3(O)CCN(C)C3=O)cc(C(F)(F)F)c2)c2ncccc12
InChIInChI=1S/C22H17F3N4O4.C15H9BrF3N3O2.C7H9NO2.2CH4/c1-28-9-7-21(32,20(28)31)6-5-13-10-14(22(23,24)25)12-15(11-13)29-18-16(4-3-8-26-18)17(27-29)19(30)33-2;1-24-14(23)12-11-3-2-4-20-13(11)22(21-12)10-6-8(15(17,18)19)5-9(16)7-10;1-3-7(10)4-5-8(2)6(7)9;;/h3-4,8,10-12,32H,7,9H2,1-2H3;2-7H,1H3;1,10H,4-5H2,2H3;2*1H4/t21-;;7-;;/m0.0../s1
InChIKeyBQJXQJMGWHFWKC-PNVAASFMSA-N
XLogP6.64
TPSA195.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.79
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 1-(3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 117923679
methyl 1-(4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 117923680
methyl 1-(3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 117923772
Methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carboxylate
CID 123370646
1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 158054762
2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 159296107
azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 159394114
(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 160196422
2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 160417129
ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one
CID 161346388
1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide;methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 161652614
(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 162115518

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The IUPAC name of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (CID 157429811) is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.
What is the SMILES notation for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The canonical SMILES for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is C.C.C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cc(Br)cc(C(F)(F)F)c2)c2ncccc12.COC(=O)c1nn(-c2cc(C#C[C@]3(O)CCN(C)C3=O)cc(C(F)(F)F)c2)c2ncccc12.
What is the InChIKey of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The InChIKey is BQJXQJMGWHFWKC-PNVAASFMSA-N. The full InChI is InChI=1S/C22H17F3N4O4.C15H9BrF3N3O2.C7H9NO2.2CH4/c1-28-9-7-21(32,20(28)31)6-5-13-10-14(22(23,24)25)12-15(11-13)29-18-16(4-3-8-26-18)17(27-29)19(30)33-2;1-24-14(23)12-11-3-2-4-20-13(11)22(21-12)10-6-8(15(17,18)19)5-9(16)7-10;1-3-7(10)4-5-8(2)6(7)9;;/h3-4,8,10-12,32H,7,9H2,1-2H3;2-7H,1H3;1,10H,4-5H2,2H3;2*1H4/t21-;;7-;;/m0.0../s1.
What are the key properties of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 1029.79 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 157429811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).