N-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

C27H27N7O — CID 42951611

IUPACN-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESO=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)C1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C27H27N7O/c35-27(20-12-14-33(15-13-20)26-11-10-25-31-30-18-34(25)32-26)29-16-22(19-6-2-1-3-7-19)23-17-28-24-9-5-4-8-21(23)24/h1-11,17-18,20,22,28H,12-16H2,(H,29,35)
InChIKeyUFGSHGYYECCDBD-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.77
Rot. Bonds6

About N-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

N-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (PubChem CID 42951611) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
PubChem CID42951611
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC NameN-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESO=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)C1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C27H27N7O/c35-27(20-12-14-33(15-13-20)26-11-10-25-31-30-18-34(25)32-26)29-16-22(19-6-2-1-3-7-19)23-17-28-24-9-5-4-8-21(23)24/h1-11,17-18,20,22,28H,12-16H2,(H,29,35)
InChIKeyUFGSHGYYECCDBD-UHFFFAOYSA-N
XLogP3.77
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-phenylethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide;hydrochloride
CID 119528063
N-(3-phenylpropyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29136292
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 51479387
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1H-indole-3-carboxamide
CID 119105652
(3R)-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 37024045
N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 39972306
N-(4-phenylbutan-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 42652793
N-[[2-(methoxymethyl)phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 32607331
4-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 55790068
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 56518180
(4S)-N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-oxoimidazolidine-4-carboxamide
CID 97081227
(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid
CID 119369237

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (CID 42951611) is N-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)C1CCN(c2ccc3nncn3n2)CC1.
What is the InChIKey of N-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The InChIKey is UFGSHGYYECCDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c35-27(20-12-14-33(15-13-20)26-11-10-25-31-30-18-34(25)32-26)29-16-22(19-6-2-1-3-7-19)23-17-28-24-9-5-4-8-21(23)24/h1-11,17-18,20,22,28H,12-16H2,(H,29,35).
What are the key properties of N-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
N-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-2-phenylethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 42951611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).