1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C28H27F3N4O4 — CID 117073643

IUPAC1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(C2CN(Cc3ccccc3)CC2C(=O)Nc2ccc3[nH]ncc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N4O2.C2HF3O2/c1-32-22-9-5-8-19(13-22)23-16-30(15-18-6-3-2-4-7-18)17-24(23)26(31)28-21-10-11-25-20(12-21)14-27-29-25;3-2(4,5)1(6)7/h2-14,23-24H,15-17H2,1H3,(H,27,29)(H,28,31);(H,6,7)
InChIKeyGZKJXCCMAUXTSB-UHFFFAOYSA-N
MW540.54 g/mol
LogP5.06
Rot. Bonds6

About 1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117073643) has the molecular formula C28H27F3N4O4 and a molecular weight of 540.54 g/mol. Its IUPAC name is 1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117073643
Molecular FormulaC28H27F3N4O4
Molecular Weight540.54 g/mol
Exact Mass540.20
IUPAC Name1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(C2CN(Cc3ccccc3)CC2C(=O)Nc2ccc3[nH]ncc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N4O2.C2HF3O2/c1-32-22-9-5-8-19(13-22)23-16-30(15-18-6-3-2-4-7-18)17-24(23)26(31)28-21-10-11-25-20(12-21)14-27-29-25;3-2(4,5)1(6)7/h2-14,23-24H,15-17H2,1H3,(H,27,29)(H,28,31);(H,6,7)
InChIKeyGZKJXCCMAUXTSB-UHFFFAOYSA-N
XLogP5.06
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1r,2s)-2-{3-[(E)-2-{4-[(Dimethylamino)methyl]phenyl}ethenyl]-2h-Indazol-6-Yl}-5'-Methoxyspiro[cyclopropane-1,3'-Indol]-2'(1'h)-One
CID 58486384
4-(2-fluoro-3-hydroxyphenyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxamide
CID 11372917
(2'S,3R)-2'-[3-[4-(4-fluoro-1-methylpiperidin-4-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486156
(2'S,3R)-5-(difluoromethoxy)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 67955967
(2R)-N-(1H-indazol-5-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide
CID 142504335
US9907800, Example A123
CID 58486259
US12358907, Example 98
CID 154598217
US12358907, Example 133
CID 154598240
(2'S,3R)-2'-(1H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 66734415
N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid)
CID 117072718
5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)
CID 117072719
1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117072956

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117073643) is 1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(C2CN(Cc3ccccc3)CC2C(=O)Nc2ccc3[nH]ncc3c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GZKJXCCMAUXTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2.C2HF3O2/c1-32-22-9-5-8-19(13-22)23-16-30(15-18-6-3-2-4-7-18)17-24(23)26(31)28-21-10-11-25-20(12-21)14-27-29-25;3-2(4,5)1(6)7/h2-14,23-24H,15-17H2,1H3,(H,27,29)(H,28,31);(H,6,7).
What are the key properties of 1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.54 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(1H-indazol-5-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).