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

C34H29F4N7O3 — CID 67158769

IUPAC6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCN(c3ccc(F)cc3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H28FN7O.C2HF3O2/c33-22-7-9-24(10-8-22)40-15-13-39(14-16-40)20-23-3-1-6-29(36-23)32(41)37-30-17-21(18-31-27(30)19-35-38-31)25-4-2-5-28-26(25)11-12-34-28;3-2(4,5)1(6)7/h1-12,17-19,34H,13-16,20H2,(H,35,38)(H,37,41);(H,6,7)
InChIKeyPEBBSAYWDGPPGZ-UHFFFAOYSA-N
MW659.64 g/mol
LogP6.45
Rot. Bonds6

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

6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67158769) has the molecular formula C34H29F4N7O3 and a molecular weight of 659.64 g/mol. Its IUPAC name is 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67158769
Molecular FormulaC34H29F4N7O3
Molecular Weight659.64 g/mol
Exact Mass659.23
IUPAC Name6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCN(c3ccc(F)cc3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H28FN7O.C2HF3O2/c33-22-7-9-24(10-8-22)40-15-13-39(14-16-40)20-23-3-1-6-29(36-23)32(41)37-30-17-21(18-31-27(30)19-35-38-31)25-4-2-5-28-26(25)11-12-34-28;3-2(4,5)1(6)7/h1-12,17-19,34H,13-16,20H2,(H,35,38)(H,37,41);(H,6,7)
InChIKeyPEBBSAYWDGPPGZ-UHFFFAOYSA-N
XLogP6.45
TPSA130.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.64
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67158769) is 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1cccc(CN2CCN(c3ccc(F)cc3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PEBBSAYWDGPPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN7O.C2HF3O2/c33-22-7-9-24(10-8-22)40-15-13-39(14-16-40)20-23-3-1-6-29(36-23)32(41)37-30-17-21(18-31-27(30)19-35-38-31)25-4-2-5-28-26(25)11-12-34-28;3-2(4,5)1(6)7/h1-12,17-19,34H,13-16,20H2,(H,35,38)(H,37,41);(H,6,7).
What are the key properties of 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 659.64 g/mol, XLogP of 6.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67158769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).