(3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

C21H22N8O — CID 129373918

IUPAC(3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(NCc1c[nH]c2ccccc12)[C@@H]1CCCN(c2ccc(-n3cncn3)nn2)C1
InChIInChI=1S/C21H22N8O/c30-21(24-11-16-10-23-18-6-2-1-5-17(16)18)15-4-3-9-28(12-15)19-7-8-20(27-26-19)29-14-22-13-25-29/h1-2,5-8,10,13-15,23H,3-4,9,11-12H2,(H,24,30)/t15-/m1/s1
InChIKeyHSZWDGFYEYCSDP-OAHLLOKOSA-N
MW402.46 g/mol
LogP2.07
Rot. Bonds5

About (3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

(3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 129373918) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is (3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID129373918
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name(3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(NCc1c[nH]c2ccccc12)[C@@H]1CCCN(c2ccc(-n3cncn3)nn2)C1
InChIInChI=1S/C21H22N8O/c30-21(24-11-16-10-23-18-6-2-1-5-17(16)18)15-4-3-9-28(12-15)19-7-8-20(27-26-19)29-14-22-13-25-29/h1-2,5-8,10,13-15,23H,3-4,9,11-12H2,(H,24,30)/t15-/m1/s1
InChIKeyHSZWDGFYEYCSDP-OAHLLOKOSA-N
XLogP2.07
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600910
N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 90601612
N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601267
N-naphthalen-1-yl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601037
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 90514654
N-[2-(2-methylimidazol-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601129
(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 30354211
piperidin-1-yl-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90600945
N-[2-(1H-indol-3-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810836
(3S)-N-morpholin-4-yl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97428813
methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 97428784
N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601169

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 129373918) is (3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is O=C(NCc1c[nH]c2ccccc12)[C@@H]1CCCN(c2ccc(-n3cncn3)nn2)C1.
What is the InChIKey of (3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is HSZWDGFYEYCSDP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N8O/c30-21(24-11-16-10-23-18-6-2-1-5-17(16)18)15-4-3-9-28(12-15)19-7-8-20(27-26-19)29-14-22-13-25-29/h1-2,5-8,10,13-15,23H,3-4,9,11-12H2,(H,24,30)/t15-/m1/s1.
What are the key properties of (3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
(3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1H-indol-3-ylmethyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 129373918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).