(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide

C21H25ClN6O2 — CID 39351137

IUPAC(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN(c3ccc4nnc(C(C)C)n4n3)C2)cc1Cl
InChIInChI=1S/C21H25ClN6O2/c1-13(2)20-25-24-18-8-9-19(26-28(18)20)27-10-4-5-14(12-27)21(29)23-15-6-7-17(30-3)16(22)11-15/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,23,29)/t14-/m1/s1
InChIKeyIDYLQDAERDUUCX-CQSZACIVSA-N
MW428.92 g/mol
LogP3.76
Rot. Bonds5

About (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide

(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (PubChem CID 39351137) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
PubChem CID39351137
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN(c3ccc4nnc(C(C)C)n4n3)C2)cc1Cl
InChIInChI=1S/C21H25ClN6O2/c1-13(2)20-25-24-18-8-9-19(26-28(18)20)27-10-4-5-14(12-27)21(29)23-15-6-7-17(30-3)16(22)11-15/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,23,29)/t14-/m1/s1
InChIKeyIDYLQDAERDUUCX-CQSZACIVSA-N
XLogP3.76
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 97161733
(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39313401
(3S)-N-(4-acetamidophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39352624
(3S)-N-(3-chloro-4-methoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39354463
(3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39310763
N-(3-chloro-4-methoxyphenyl)-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025152
N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42655620
(3R)-N-(3-chloro-4-fluorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39339800
N-(3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42653282
(3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39313049
N-(5-chloro-2,4-dimethoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42656049
(3S)-N-(2,4-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39315199

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (CID 39351137) is (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is COc1ccc(NC(=O)[C@@H]2CCCN(c3ccc4nnc(C(C)C)n4n3)C2)cc1Cl.
What is the InChIKey of (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
The InChIKey is IDYLQDAERDUUCX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-13(2)20-25-24-18-8-9-19(26-28(18)20)27-10-4-5-14(12-27)21(29)23-15-6-7-17(30-3)16(22)11-15/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,23,29)/t14-/m1/s1.
What are the key properties of (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?
(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 39351137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).