cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone

C19H21N7O — CID 139027436

IUPACcyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(c2ccc3nnc(-c4ccncc4)n3n2)CC1
InChIInChI=1S/C19H21N7O/c27-19(15-2-3-15)25-11-1-10-24(12-13-25)17-5-4-16-21-22-18(26(16)23-17)14-6-8-20-9-7-14/h4-9,15H,1-3,10-13H2
InChIKeyQAHCVAHHWAZXQJ-UHFFFAOYSA-N
MW363.43 g/mol
LogP1.63
Rot. Bonds3

About cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 139027436) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
PubChem CID139027436
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Namecyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(c2ccc3nnc(-c4ccncc4)n3n2)CC1
InChIInChI=1S/C19H21N7O/c27-19(15-2-3-15)25-11-1-10-24(12-13-25)17-5-4-16-21-22-18(26(16)23-17)14-6-8-20-9-7-14/h4-9,15H,1-3,10-13H2
InChIKeyQAHCVAHHWAZXQJ-UHFFFAOYSA-N
XLogP1.63
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
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
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
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
N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
CID 138988698
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
CID 50783327
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
[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783216
[4-[6-(azetidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 126912586
[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 46326690
6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 139028168

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone (CID 139027436) is cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone is O=C(C1CC1)N1CCCN(c2ccc3nnc(-c4ccncc4)n3n2)CC1.
What is the InChIKey of cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QAHCVAHHWAZXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c27-19(15-2-3-15)25-11-1-10-24(12-13-25)17-5-4-16-21-22-18(26(16)23-17)14-6-8-20-9-7-14/h4-9,15H,1-3,10-13H2.
What are the key properties of cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 363.43 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 139027436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).