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

C31H32F3N7O3 — CID 67159105

IUPACN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(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)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N7O.C2HF3O2/c1-19(2)36-13-11-35(12-14-36)18-21-5-3-8-26(32-21)29(37)33-27-15-20(16-28-24(27)17-31-34-28)22-6-4-7-25-23(22)9-10-30-25;3-2(4,5)1(6)7/h3-10,15-17,19,30H,11-14,18H2,1-2H3,(H,31,34)(H,33,37);(H,6,7)
InChIKeyKYNICXFKDSGJAG-UHFFFAOYSA-N
MW607.64 g/mol
LogP5.52
Rot. Bonds6

About N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(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-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67159105) has the molecular formula C31H32F3N7O3 and a molecular weight of 607.64 g/mol. Its IUPAC name is N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(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-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67159105
Molecular FormulaC31H32F3N7O3
Molecular Weight607.64 g/mol
Exact Mass607.25
IUPAC NameN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(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)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N7O.C2HF3O2/c1-19(2)36-13-11-35(12-14-36)18-21-5-3-8-26(32-21)29(37)33-27-15-20(16-28-24(27)17-31-34-28)22-6-4-7-25-23(22)9-10-30-25;3-2(4,5)1(6)7/h3-10,15-17,19,30H,11-14,18H2,1-2H3,(H,31,34)(H,33,37);(H,6,7)
InChIKeyKYNICXFKDSGJAG-UHFFFAOYSA-N
XLogP5.52
TPSA130.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.64
LogP ≤ 55.52
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-[(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-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67159105) is N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(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-[(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-[(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)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KYNICXFKDSGJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O.C2HF3O2/c1-19(2)36-13-11-35(12-14-36)18-21-5-3-8-26(32-21)29(37)33-27-15-20(16-28-24(27)17-31-34-28)22-6-4-7-25-23(22)9-10-30-25;3-2(4,5)1(6)7/h3-10,15-17,19,30H,11-14,18H2,1-2H3,(H,31,34)(H,33,37);(H,6,7).
What are the key properties of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(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-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 607.64 g/mol, XLogP of 5.52, 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-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67159105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).