N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide

C23H27N7O — CID 133313626

IUPACN-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide
SMILESO=C(Nc1ccccc1)c1ccc(N2CCCC(c3nnc4n3CCCCC4)C2)nn1
InChIInChI=1S/C23H27N7O/c31-23(24-18-9-3-1-4-10-18)19-12-13-20(26-25-19)29-14-7-8-17(16-29)22-28-27-21-11-5-2-6-15-30(21)22/h1,3-4,9-10,12-13,17H,2,5-8,11,14-16H2,(H,24,31)
InChIKeyPUWKENNOLRSVDD-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.43
Rot. Bonds4

About N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide

N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 133313626) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide
PubChem CID133313626
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC NameN-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide
SMILESO=C(Nc1ccccc1)c1ccc(N2CCCC(c3nnc4n3CCCCC4)C2)nn1
InChIInChI=1S/C23H27N7O/c31-23(24-18-9-3-1-4-10-18)19-12-13-20(26-25-19)29-14-7-8-17(16-29)22-28-27-21-11-5-2-6-15-30(21)22/h1,3-4,9-10,12-13,17H,2,5-8,11,14-16H2,(H,24,31)
InChIKeyPUWKENNOLRSVDD-UHFFFAOYSA-N
XLogP3.43
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide with MolForge

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Related Compounds

1-[6-(phenylcarbamoyl)pyridazin-3-yl]piperidine-3-carboxylic acid
CID 122051199
6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-phenylpyridazine-3-carboxamide
CID 133363865
(2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 25332419
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate
CID 133489015
6-(3-methyl-4-oxopiperidin-1-yl)-N-phenylpyridazine-3-carboxamide
CID 133497494
6-(3-methylsulfonylpyrrolidin-1-yl)-N-phenylpyridazine-3-carboxamide
CID 136540496
3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133290557
(4-phenylphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 16613326
quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55488062
6-(3,5-dimethylpiperidin-1-yl)-N-phenylpyridazine-3-carboxamide
CID 133313211
2-methyl-2-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947527

Frequently Asked Questions

What is the IUPAC name of N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide (CID 133313626) is N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide is O=C(Nc1ccccc1)c1ccc(N2CCCC(c3nnc4n3CCCCC4)C2)nn1.
What is the InChIKey of N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is PUWKENNOLRSVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c31-23(24-18-9-3-1-4-10-18)19-12-13-20(26-25-19)29-14-7-8-17(16-29)22-28-27-21-11-5-2-6-15-30(21)22/h1,3-4,9-10,12-13,17H,2,5-8,11,14-16H2,(H,24,31).
What are the key properties of N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide?
N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 417.52 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 133313626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).