[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

C21H19F3N6O — CID 122347173

IUPAC[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCc1cccc(Nc2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4F)CC3)nn2)n1
InChIInChI=1S/C21H19F3N6O/c1-13-3-2-4-16(25-13)26-17-7-8-18(28-27-17)29-9-11-30(12-10-29)21(31)14-5-6-15(22)20(24)19(14)23/h2-8H,9-12H2,1H3,(H,25,26,27)
InChIKeyWYAOXPGWCQMPRO-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.30
Rot. Bonds4

About [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 122347173) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID122347173
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCc1cccc(Nc2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4F)CC3)nn2)n1
InChIInChI=1S/C21H19F3N6O/c1-13-3-2-4-16(25-13)26-17-7-8-18(28-27-17)29-9-11-30(12-10-29)21(31)14-5-6-15(22)20(24)19(14)23/h2-8H,9-12H2,1H3,(H,25,26,27)
InChIKeyWYAOXPGWCQMPRO-UHFFFAOYSA-N
XLogP3.30
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone with MolForge

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Related Compounds

(4-fluorophenyl)-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 42111756
[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122351437
1-[4-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122347231
[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-phenylmethanone
CID 42111751
(4-bromophenyl)-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 121064797
(4-methoxyphenyl)-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 50947588
N-(4-fluorophenyl)-4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazine-1-carboxamide
CID 42111775
[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 122347093
[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122347688
N-(4-chlorophenyl)-4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazine-1-carboxamide
CID 50947917
[4-(dimethylamino)phenyl]-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347137
[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2-phenoxyphenyl)methanone
CID 122347092

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 122347173) is [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is Cc1cccc(Nc2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4F)CC3)nn2)n1.
What is the InChIKey of [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is WYAOXPGWCQMPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-13-3-2-4-16(25-13)26-17-7-8-18(28-27-17)29-9-11-30(12-10-29)21(31)14-5-6-15(22)20(24)19(14)23/h2-8H,9-12H2,1H3,(H,25,26,27).
What are the key properties of [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 428.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 122347173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).