[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone

C21H19F3N6O2 — CID 122347436

IUPAC[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
SMILESCOc1c(F)c(F)cc(C(=O)N2CCN(c3ccc(Nc4ccccn4)nn3)CC2)c1F
InChIInChI=1S/C21H19F3N6O2/c1-32-20-18(23)13(12-14(22)19(20)24)21(31)30-10-8-29(9-11-30)17-6-5-16(27-28-17)26-15-4-2-3-7-25-15/h2-7,12H,8-11H2,1H3,(H,25,26,27)
InChIKeyHXFTXSLNDICWLN-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.00
Rot. Bonds5

About [4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone

[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone (PubChem CID 122347436) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is [4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
PubChem CID122347436
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
SMILESCOc1c(F)c(F)cc(C(=O)N2CCN(c3ccc(Nc4ccccn4)nn3)CC2)c1F
InChIInChI=1S/C21H19F3N6O2/c1-32-20-18(23)13(12-14(22)19(20)24)21(31)30-10-8-29(9-11-30)17-6-5-16(27-28-17)26-15-4-2-3-7-25-15/h2-7,12H,8-11H2,1H3,(H,25,26,27)
InChIKeyHXFTXSLNDICWLN-UHFFFAOYSA-N
XLogP3.00
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(pyridin-2-ylamino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 121064963
[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 122345938
N-(4-methoxyphenyl)-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 47001201
N-(3,5-difluorophenyl)-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 56700221
(5-methylpyrazin-2-yl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347475
[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 56699985
N-(3,5-dimethylphenyl)-4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 47001350
[2-(difluoromethylsulfonyl)phenyl]-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347414
(2-fluorophenyl)-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348922
pyridin-3-yl-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347312
(1-methyl-3-phenylpyrazol-5-yl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347352
(6-ethoxy-3-pyridinyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347473

Frequently Asked Questions

What is the IUPAC name of [4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
The IUPAC name of [4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone (CID 122347436) is [4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone is COc1c(F)c(F)cc(C(=O)N2CCN(c3ccc(Nc4ccccn4)nn3)CC2)c1F.
What is the InChIKey of [4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
The InChIKey is HXFTXSLNDICWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-32-20-18(23)13(12-14(22)19(20)24)21(31)30-10-8-29(9-11-30)17-6-5-16(27-28-17)26-15-4-2-3-7-25-15/h2-7,12H,8-11H2,1H3,(H,25,26,27).
What are the key properties of [4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone has a molecular weight of 444.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 122347436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).