methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate

C20H21N7O3 — CID 97428784

IUPACmethyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H]1CCCN(c2ccc(-n3cncn3)nn2)C1
InChIInChI=1S/C20H21N7O3/c1-30-20(29)15-6-2-3-7-16(15)23-19(28)14-5-4-10-26(11-14)17-8-9-18(25-24-17)27-13-21-12-22-27/h2-3,6-9,12-14H,4-5,10-11H2,1H3,(H,23,28)/t14-/m0/s1
InChIKeyXJISTGZTPNCRDW-AWEZNQCLSA-N
MW407.43 g/mol
LogP1.70
Rot. Bonds5

About methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate

methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 97428784) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
PubChem CID97428784
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Namemethyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H]1CCCN(c2ccc(-n3cncn3)nn2)C1
InChIInChI=1S/C20H21N7O3/c1-30-20(29)15-6-2-3-7-16(15)23-19(28)14-5-4-10-26(11-14)17-8-9-18(25-24-17)27-13-21-12-22-27/h2-3,6-9,12-14H,4-5,10-11H2,1H3,(H,23,28)/t14-/m0/s1
InChIKeyXJISTGZTPNCRDW-AWEZNQCLSA-N
XLogP1.70
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-naphthalen-1-yl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601037
methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 90601265
methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 94920585
methyl 2-[[1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 121103795
N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601204
(3R)-N-(5-methyl-2-phenylpyrazol-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97428843
N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601068
N-(1,3-thiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601007
N-(3-methyl-1,2-oxazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601098
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601107
piperidin-1-yl-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90600945
(3S)-N-morpholin-4-yl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97428813

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate (CID 97428784) is methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(c2ccc(-n3cncn3)nn2)C1.
What is the InChIKey of methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is XJISTGZTPNCRDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-30-20(29)15-6-2-3-7-16(15)23-19(28)14-5-4-10-26(11-14)17-8-9-18(25-24-17)27-13-21-12-22-27/h2-3,6-9,12-14H,4-5,10-11H2,1H3,(H,23,28)/t14-/m0/s1.
What are the key properties of methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?
methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 407.43 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 97428784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).