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

C32H34F3N7O3 — CID 67159077

IUPACN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCN(Cc2cccc(C(=O)Nc3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)n2)CC1C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N7O.C2HF3O2/c1-19(2)37-13-12-36(17-20(37)3)18-22-6-4-9-27(33-22)30(38)34-28-14-21(15-29-25(28)16-32-35-29)23-7-5-8-26-24(23)10-11-31-26;3-2(4,5)1(6)7/h4-11,14-16,19-20,31H,12-13,17-18H2,1-3H3,(H,32,35)(H,34,38);(H,6,7)
InChIKeyMNLWXLPMIMMUET-UHFFFAOYSA-N
MW621.66 g/mol
LogP5.91
Rot. Bonds6

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

N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67159077) has the molecular formula C32H34F3N7O3 and a molecular weight of 621.66 g/mol. Its IUPAC name is N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-methyl-4-propan-2-ylpiperazin-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-methyl-4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67159077
Molecular FormulaC32H34F3N7O3
Molecular Weight621.66 g/mol
Exact Mass621.27
IUPAC NameN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCN(Cc2cccc(C(=O)Nc3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)n2)CC1C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N7O.C2HF3O2/c1-19(2)37-13-12-36(17-20(37)3)18-22-6-4-9-27(33-22)30(38)34-28-14-21(15-29-25(28)16-32-35-29)23-7-5-8-26-24(23)10-11-31-26;3-2(4,5)1(6)7/h4-11,14-16,19-20,31H,12-13,17-18H2,1-3H3,(H,32,35)(H,34,38);(H,6,7)
InChIKeyMNLWXLPMIMMUET-UHFFFAOYSA-N
XLogP5.91
TPSA130.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 55.91
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-methyl-4-propan-2-ylpiperazin-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-methyl-4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67159077) is N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-methyl-4-propan-2-ylpiperazin-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-methyl-4-propan-2-ylpiperazin-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-methyl-4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)N1CCN(Cc2cccc(C(=O)Nc3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)n2)CC1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MNLWXLPMIMMUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O.C2HF3O2/c1-19(2)37-13-12-36(17-20(37)3)18-22-6-4-9-27(33-22)30(38)34-28-14-21(15-29-25(28)16-32-35-29)23-7-5-8-26-24(23)10-11-31-26;3-2(4,5)1(6)7/h4-11,14-16,19-20,31H,12-13,17-18H2,1-3H3,(H,32,35)(H,34,38);(H,6,7).
What are the key properties of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 621.66 g/mol, XLogP of 5.91, 6 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-methyl-4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67159077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).