N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C36H33F3N6O4 — CID 67159162

IUPACN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCCC(OCc3ccccc3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H32N6O2.C2HF3O2/c41-34(38-32-17-24(18-33-29(32)19-36-39-33)27-11-5-12-30-28(27)14-15-35-30)31-13-4-9-25(37-31)20-40-16-6-10-26(21-40)42-22-23-7-2-1-3-8-23;3-2(4,5)1(6)7/h1-5,7-9,11-15,17-19,26,35H,6,10,16,20-22H2,(H,36,39)(H,38,41);(H,6,7)
InChIKeyXEJUIWQJBIQSPJ-UHFFFAOYSA-N
MW670.69 g/mol
LogP7.17
Rot. Bonds8

About N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67159162) has the molecular formula C36H33F3N6O4 and a molecular weight of 670.69 g/mol. Its IUPAC name is N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67159162
Molecular FormulaC36H33F3N6O4
Molecular Weight670.69 g/mol
Exact Mass670.25
IUPAC NameN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCCC(OCc3ccccc3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H32N6O2.C2HF3O2/c41-34(38-32-17-24(18-33-29(32)19-36-39-33)27-11-5-12-30-28(27)14-15-35-30)31-13-4-9-25(37-31)20-40-16-6-10-26(21-40)42-22-23-7-2-1-3-8-23;3-2(4,5)1(6)7/h1-5,7-9,11-15,17-19,26,35H,6,10,16,20-22H2,(H,36,39)(H,38,41);(H,6,7)
InChIKeyXEJUIWQJBIQSPJ-UHFFFAOYSA-N
XLogP7.17
TPSA136.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.69
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67159162) is N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCCC(OCc3ccccc3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XEJUIWQJBIQSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O2.C2HF3O2/c41-34(38-32-17-24(18-33-29(32)19-36-39-33)27-11-5-12-30-28(27)14-15-35-30)31-13-4-9-25(37-31)20-40-16-6-10-26(21-40)42-22-23-7-2-1-3-8-23;3-2(4,5)1(6)7/h1-5,7-9,11-15,17-19,26,35H,6,10,16,20-22H2,(H,36,39)(H,38,41);(H,6,7).
What are the key properties of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 670.69 g/mol, XLogP of 7.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67159162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).