5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine

C19H19Cl2FN8 — CID 121478232

IUPAC5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine
SMILESFc1ccc(Cl)c(CN2CCNc3nnc(-c4n[nH]c(C5CCCN5)n4)cc32)c1Cl
InChIInChI=1S/C19H19Cl2FN8/c20-11-3-4-12(22)16(21)10(11)9-30-7-6-24-19-15(30)8-14(26-29-19)18-25-17(27-28-18)13-2-1-5-23-13/h3-4,8,13,23H,1-2,5-7,9H2,(H,24,29)(H,25,27,28)
InChIKeyCFYBLFMDOMISSQ-UHFFFAOYSA-N
MW449.32 g/mol
LogP3.56
Rot. Bonds4

About 5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine

5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine (PubChem CID 121478232) has the molecular formula C19H19Cl2FN8 and a molecular weight of 449.32 g/mol. Its IUPAC name is 5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine.

Molecular Properties

Compound Name5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine
PubChem CID121478232
Molecular FormulaC19H19Cl2FN8
Molecular Weight449.32 g/mol
Exact Mass448.11
IUPAC Name5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine
SMILESFc1ccc(Cl)c(CN2CCNc3nnc(-c4n[nH]c(C5CCCN5)n4)cc32)c1Cl
InChIInChI=1S/C19H19Cl2FN8/c20-11-3-4-12(22)16(21)10(11)9-30-7-6-24-19-15(30)8-14(26-29-19)18-25-17(27-28-18)13-2-1-5-23-13/h3-4,8,13,23H,1-2,5-7,9H2,(H,24,29)(H,25,27,28)
InChIKeyCFYBLFMDOMISSQ-UHFFFAOYSA-N
XLogP3.56
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine with MolForge

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Related Compounds

5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine
CID 121478135
3-(2,4-dichlorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 82569078
2-[5-[(2,6-dichloro-3-fluorophenyl)methyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole
CID 158077046
[4-[5-[(2,5-dichlorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 121478283
2-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole
CID 121478270
1-[(2-chloro-3,6-difluorophenyl)methyl]-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
CID 46906669
3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride
CID 146064513
3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 82569086
2-(4-chloro-3-fluorophenyl)-6-pyrrolidin-2-ylpyridine;hydrochloride
CID 171687576
[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 77166037
2-(azetidin-3-ylmethyl)-5-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,3,4-oxadiazole
CID 121478134
2-[5-[(2R)-piperidin-2-yl]-1H-1,2,4-triazol-3-yl]pyrazine
CID 99727825

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine?
The IUPAC name of 5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine (CID 121478232) is 5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine.
What is the SMILES notation for 5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine?
The canonical SMILES for 5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine is Fc1ccc(Cl)c(CN2CCNc3nnc(-c4n[nH]c(C5CCCN5)n4)cc32)c1Cl.
What is the InChIKey of 5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine?
The InChIKey is CFYBLFMDOMISSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN8/c20-11-3-4-12(22)16(21)10(11)9-30-7-6-24-19-15(30)8-14(26-29-19)18-25-17(27-28-18)13-2-1-5-23-13/h3-4,8,13,23H,1-2,5-7,9H2,(H,24,29)(H,25,27,28).
What are the key properties of 5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine?
5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine has a molecular weight of 449.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine is sourced from PubChem (CID 121478232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).