1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C19H27F3N4O5 — CID 154888499

IUPAC1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC(C(=O)N(C)Cc2n[nH]c3c2CCCC3)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-20(11-15-13-5-3-4-6-14(13)18-19-15)17(23)12-9-16(22)21(10-12)7-8-24-2;3-2(4,5)1(6)7/h12H,3-11H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyJVGDVWGPWGIJSP-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.38
Rot. Bonds6

About 1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154888499) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154888499
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC Name1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC(C(=O)N(C)Cc2n[nH]c3c2CCCC3)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-20(11-15-13-5-3-4-6-14(13)18-19-15)17(23)12-9-16(22)21(10-12)7-8-24-2;3-2(4,5)1(6)7/h12H,3-11H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyJVGDVWGPWGIJSP-UHFFFAOYSA-N
XLogP1.38
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-{[1-(2-methoxyethyl)pyrrolidin-3-yl]carbonyl}-3-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 45230348
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide;2,2,2-trifluoroacetic acid
CID 154888138
4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154889854
1-(2-methoxyethyl)-N-methyl-6-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-piperidinecarboxamide
CID 45200150
1-isobutyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 50960412
1-(2-methoxyethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide
CID 50980632
(3S)-1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide
CID 28139693
(3R)-1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide
CID 28139694
(3S)-1-(2-methoxyethyl)-N-methyl-6-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide
CID 30956985
(3R)-1-(2-methoxyethyl)-N-methyl-6-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide
CID 30956988
1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-pyrrolidinecarboxamide
CID 45217961
1-[2-(dimethylamino)ethyl]-4-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-2-pyrrolidinone
CID 72858560

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 154888499) is 1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is COCCN1CC(C(=O)N(C)Cc2n[nH]c3c2CCCC3)CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JVGDVWGPWGIJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-20(11-15-13-5-3-4-6-14(13)18-19-15)17(23)12-9-16(22)21(10-12)7-8-24-2;3-2(4,5)1(6)7/h12H,3-11H2,1-2H3,(H,18,19);(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).