1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid

C38H38BClF6N10O2 — CID 158182938

IUPAC1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid
SMILESC[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1.C[C@H]1CN(c2nnc(Cl)c3ccncc23)CCN1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N5.C12H14ClN5.C7H6BF3O2/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;1-8-7-18(5-4-15-8)12-10-6-14-3-2-9(10)11(13)16-17-12;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h2-7,10,12,24H,8-9,11H2,1H3;2-3,6,8,15H,4-5,7H2,1H3;1-4,12-13H/t12-;8-;/m00./s1
InChIKeyFYUWXXZSXHIIMS-AFWBOVPJSA-N
MW827.04 g/mol
LogP5.37
Rot. Bonds4

About 1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid

1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 158182938) has the molecular formula C38H38BClF6N10O2 and a molecular weight of 827.04 g/mol. Its IUPAC name is 1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid
PubChem CID158182938
Molecular FormulaC38H38BClF6N10O2
Molecular Weight827.04 g/mol
Exact Mass826.29
IUPAC Name1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid
SMILESC[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1.C[C@H]1CN(c2nnc(Cl)c3ccncc23)CCN1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N5.C12H14ClN5.C7H6BF3O2/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;1-8-7-18(5-4-15-8)12-10-6-14-3-2-9(10)11(13)16-17-12;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h2-7,10,12,24H,8-9,11H2,1H3;2-3,6,8,15H,4-5,7H2,1H3;1-4,12-13H/t12-;8-;/m00./s1
InChIKeyFYUWXXZSXHIIMS-AFWBOVPJSA-N
XLogP5.37
TPSA148.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.04
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid with MolForge

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Related Compounds

US11702418, Example 12-60
CID 156526944
US11702418, Example 16-6
CID 156527370
(S)-4-(3-methylpiperazin-1-yl)-1-(4-(trifluoromethyl)phenyl)pyrido[3,4-d]pyridazine
CID 57657602
1-(4-chloro-2-fluorophenyl)-4-((R)-2-methylpiperazin-1-yl)pyrido[3,4-d]pyridazine
CID 57657607
(R)-4-(2-methylpiperazin-1-yl)-1-(4-(trifluoromethyl)phenyl)pyrido[3,4-d]pyridazine
CID 57657635
4-(2-Methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine
CID 68747460
4-(3-Methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine
CID 68747503
1-(4-Chloro-2-fluorophenyl)-4-(2-methylpiperazin-1-yl)pyrido[3,4-d]pyridazine
CID 68748495
N-[[6-chloro-2-(trifluoromethyl)pyridin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
CID 86345005
Ethane;4-(3-methylpiperazin-1-yl)-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine
CID 143777497
N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
CID 144749655
N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
CID 144749727

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid (CID 158182938) is 1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid is C[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1.C[C@H]1CN(c2nnc(Cl)c3ccncc23)CCN1.OB(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is FYUWXXZSXHIIMS-AFWBOVPJSA-N. The full InChI is InChI=1S/C19H18F3N5.C12H14ClN5.C7H6BF3O2/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;1-8-7-18(5-4-15-8)12-10-6-14-3-2-9(10)11(13)16-17-12;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h2-7,10,12,24H,8-9,11H2,1H3;2-3,6,8,15H,4-5,7H2,1H3;1-4,12-13H/t12-;8-;/m00./s1.
What are the key properties of 1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid?
1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 827.04 g/mol, XLogP of 5.37, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazine;4-[(3S)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazine;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 158182938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).