N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide

C22H22N8O — CID 138988698

IUPACN-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1
InChIInChI=1S/C22H22N8O/c31-22(24-18-7-2-1-3-8-18)29-13-5-12-28(14-15-29)20-10-9-19-25-26-21(30(19)27-20)17-6-4-11-23-16-17/h1-4,6-11,16H,5,12-15H2,(H,24,31)
InChIKeyUUOVYJSMGRIIIG-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.93
Rot. Bonds3

About N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide

N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide (PubChem CID 138988698) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
PubChem CID138988698
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC NameN-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1
InChIInChI=1S/C22H22N8O/c31-22(24-18-7-2-1-3-8-18)29-13-5-12-28(14-15-29)20-10-9-19-25-26-21(30(19)27-20)17-6-4-11-23-16-17/h1-4,6-11,16H,5,12-15H2,(H,24,31)
InChIKeyUUOVYJSMGRIIIG-UHFFFAOYSA-N
XLogP2.93
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 118068179
cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 139027436
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
CID 134801310
2-methoxy-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134801591
(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801603
(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802467
N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532633
2-pyrazol-1-yl-1-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 139028055
4-pyridin-2-yl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 18101774
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide (CID 138988698) is N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccccc1)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1.
What is the InChIKey of N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is UUOVYJSMGRIIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O/c31-22(24-18-7-2-1-3-8-18)29-13-5-12-28(14-15-29)20-10-9-19-25-26-21(30(19)27-20)17-6-4-11-23-16-17/h1-4,6-11,16H,5,12-15H2,(H,24,31).
What are the key properties of N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide?
N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 138988698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).