3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide

C23H19ClFN5O2 — CID 57399621

IUPAC3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O
InChIInChI=1S/C23H19ClFN5O2/c1-12-6-7-13(22(31)26-14-8-9-14)10-15(12)16-11-19-27-28-21(30(19)29(2)23(16)32)20-17(24)4-3-5-18(20)25/h3-7,10-11,14H,8-9H2,1-2H3,(H,26,31)
InChIKeyKHRLODXRKGJDIV-UHFFFAOYSA-N
MW451.89 g/mol
LogP3.76
Rot. Bonds4

About 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide

3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 57399621) has the molecular formula C23H19ClFN5O2 and a molecular weight of 451.89 g/mol. Its IUPAC name is 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID57399621
Molecular FormulaC23H19ClFN5O2
Molecular Weight451.89 g/mol
Exact Mass451.12
IUPAC Name3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O
InChIInChI=1S/C23H19ClFN5O2/c1-12-6-7-13(22(31)26-14-8-9-14)10-15(12)16-11-19-27-28-21(30(19)29(2)23(16)32)20-17(24)4-3-5-18(20)25/h3-7,10-11,14H,8-9H2,1-2H3,(H,26,31)
InChIKeyKHRLODXRKGJDIV-UHFFFAOYSA-N
XLogP3.76
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-3-[3-(2-fluorophenyl)triazolo[1,5-a]pyridin-7-yl]-4-methylbenzamide
CID 68579318
N-cyclopropyl-4-methyl-3-(1-methyl-2-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-3-yl)benzamide
CID 66989131
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide
CID 87691760
4-(3-chloro-2-pyridinyl)-N-cyclopropyl-3-fluorobenzamide
CID 59672610
N-cyclopropyl-3-(1-cyclopropylsulfonyl-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl)-4-methylbenzamide
CID 68737257
4-[(3-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63194787
3-chloro-4-fluoro-N-[4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 68978342
N-cyclopropyl-3-[3-(2-ethylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-methylbenzamide
CID 66671352
3,4-dichloro-N-(4-oxocyclohexyl)benzamide
CID 43652866
N-cyclopropyl-4-methylbenzamide;1-fluoro-2-methylbenzene
CID 145473701
N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 2810689

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide (CID 57399621) is 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O.
What is the InChIKey of 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is KHRLODXRKGJDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O2/c1-12-6-7-13(22(31)26-14-8-9-14)10-15(12)16-11-19-27-28-21(30(19)29(2)23(16)32)20-17(24)4-3-5-18(20)25/h3-7,10-11,14H,8-9H2,1-2H3,(H,26,31).
What are the key properties of 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide?
3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 451.89 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 57399621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).