N-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C24H24F3N5O4 — CID 117072891

IUPACN-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2[nH]ncc2c1)C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N5O2.C2HF3O2/c28-21(25-18-5-6-19-17(9-18)12-24-26-19)16-7-8-27(13-16)22(29)20-10-14-3-1-2-4-15(14)11-23-20;3-2(4,5)1(6)7/h1-6,9,12,16,20,23H,7-8,10-11,13H2,(H,24,26)(H,25,28);(H,6,7)/t16?,20-;/m0./s1
InChIKeyMSZSXIAUTUIHAE-NEXUVNJBSA-N
MW503.48 g/mol
LogP2.70
Rot. Bonds3

About N-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

N-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117072891) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is N-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117072891
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC NameN-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2[nH]ncc2c1)C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N5O2.C2HF3O2/c28-21(25-18-5-6-19-17(9-18)12-24-26-19)16-7-8-27(13-16)22(29)20-10-14-3-1-2-4-15(14)11-23-20;3-2(4,5)1(6)7/h1-6,9,12,16,20,23H,7-8,10-11,13H2,(H,24,26)(H,25,28);(H,6,7)/t16?,20-;/m0./s1
InChIKeyMSZSXIAUTUIHAE-NEXUVNJBSA-N
XLogP2.70
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-indazol-5-yl)-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117072879
N-(1H-indazol-5-yl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117072877
1-(3-aminopropanoyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 117072886
1-[(2S)-2-(2-chlorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 117073886
1-[2-amino-2-(4-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 117073061
1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 117073063
N-(4-propan-2-ylphenyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 4911605
N-(1H-indazol-6-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110731200
1-[(2S)-2-hydroxy-3-methylbutanoyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide
CID 117073818
1-[(2S)-2-hydroxy-3-methylbutanoyl]-N-(1H-indazol-5-yl)piperidine-3-carboxamide
CID 117074039
N-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 119275567
N-(1H-indazol-5-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 134037452

Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117072891) is N-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2[nH]ncc2c1)C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MSZSXIAUTUIHAE-NEXUVNJBSA-N. The full InChI is InChI=1S/C22H23N5O2.C2HF3O2/c28-21(25-18-5-6-19-17(9-18)12-24-26-19)16-7-8-27(13-16)22(29)20-10-14-3-1-2-4-15(14)11-23-20;3-2(4,5)1(6)7/h1-6,9,12,16,20,23H,7-8,10-11,13H2,(H,24,26)(H,25,28);(H,6,7)/t16?,20-;/m0./s1.
What are the key properties of N-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 503.48 g/mol, XLogP of 2.70, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-5-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117072891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).