[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

C21H19F3N6O — CID 122351437

IUPAC[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCc1ccc(Nc2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4F)CC3)nn2)nc1
InChIInChI=1S/C21H19F3N6O/c1-13-2-5-16(25-12-13)26-17-6-7-18(28-27-17)29-8-10-30(11-9-29)21(31)14-3-4-15(22)20(24)19(14)23/h2-7,12H,8-11H2,1H3,(H,25,26,27)
InChIKeyXHHUPWHTUXRIAS-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.30
Rot. Bonds4

About [4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 122351437) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is [4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID122351437
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCc1ccc(Nc2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4F)CC3)nn2)nc1
InChIInChI=1S/C21H19F3N6O/c1-13-2-5-16(25-12-13)26-17-6-7-18(28-27-17)29-8-10-30(11-9-29)21(31)14-3-4-15(22)20(24)19(14)23/h2-7,12H,8-11H2,1H3,(H,25,26,27)
InChIKeyXHHUPWHTUXRIAS-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'}

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Related Compounds

(2,6-difluorophenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 70702741
[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122347173
(2-methylphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 56919498
[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-phenylmethanone
CID 70702478
(2-chloro-6-fluorophenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 56919528
[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122347688
[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 122351396
2-(4-fluorophenoxy)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122351375
4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]-N-phenylpiperazine-1-carboxamide
CID 56919619
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122351406
1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 70702720
[3-(4-fluorophenoxy)phenyl]-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122351498

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 122351437) is [4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is Cc1ccc(Nc2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4F)CC3)nn2)nc1.
What is the InChIKey of [4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is XHHUPWHTUXRIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-13-2-5-16(25-12-13)26-17-6-7-18(28-27-17)29-8-10-30(11-9-29)21(31)14-3-4-15(22)20(24)19(14)23/h2-7,12H,8-11H2,1H3,(H,25,26,27).
What are the key properties of [4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[4-[6-[(5-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-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 122351437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).