ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine

C23H30F3N5 — CID 143777497

IUPACethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine
SMILESCC.CC.CC1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1
InChIInChI=1S/C19H18F3N5.2C2H6/c1-12-11-27(9-8-24-12)18-16-10-23-7-6-15(16)17(25-26-18)13-2-4-14(5-3-13)19(20,21)22;2*1-2/h2-7,10,12,24H,8-9,11H2,1H3;2*1-2H3
InChIKeyBHQJUNBYFFOVND-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.56
Rot. Bonds2

About ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine

ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine (PubChem CID 143777497) has the molecular formula C23H30F3N5 and a molecular weight of 433.52 g/mol. Its IUPAC name is ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine.

Molecular Properties

Compound Nameethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine
PubChem CID143777497
Molecular FormulaC23H30F3N5
Molecular Weight433.52 g/mol
Exact Mass433.25
IUPAC Nameethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine
SMILESCC.CC.CC1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1
InChIInChI=1S/C19H18F3N5.2C2H6/c1-12-11-27(9-8-24-12)18-16-10-23-7-6-15(16)17(25-26-18)13-2-4-14(5-3-13)19(20,21)22;2*1-2/h2-7,10,12,24H,8-9,11H2,1H3;2*1-2H3
InChIKeyBHQJUNBYFFOVND-UHFFFAOYSA-N
XLogP5.56
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Mw-150
CID 86270361
6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine
CID 4369379
N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419386
1-(3-Methylanilino)-4-(4-pyridylmethyl)phthalazine
CID 6419387
N-(4-tert-butylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419388
N-(3,5-dimethylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419394
6-(4-Methylpiperazin-1-yl)-3-phenyl-4-pyridin-4-ylpyridazine
CID 59867414
3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-N-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine
CID 118310209
3-(Naphthalen-2-yl)-6-(piperazin-1-yl)-4-(pyridin-4-yl)pyridazine
CID 121317271
(R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226761
N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 46855896
Cyclohexyl-[6-piperazin-1-yl-4-(1H-pyrazol-4-yl)[2,4'']bipyridinyl-2''-yl]amine
CID 46902013

Frequently Asked Questions

What is the IUPAC name of ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine?
The IUPAC name of ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine (CID 143777497) is ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine.
What is the SMILES notation for ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine?
The canonical SMILES for ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine is CC.CC.CC1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1.
What is the InChIKey of ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine?
The InChIKey is BHQJUNBYFFOVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5.2C2H6/c1-12-11-27(9-8-24-12)18-16-10-23-7-6-15(16)17(25-26-18)13-2-4-14(5-3-13)19(20,21)22;2*1-2/h2-7,10,12,24H,8-9,11H2,1H3;2*1-2H3.
What are the key properties of ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine?
ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine has a molecular weight of 433.52 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine is sourced from PubChem (CID 143777497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).