1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid

C22H25F2N5O2 — CID 175599267

IUPAC1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(C(F)F)c1.O=CO
InChIInChI=1S/C21H23F2N5.CH2O2/c1-13-5-6-15(17(10-13)20(22)23)19-16-7-8-24-11-18(16)21(27-26-19)25-14-4-3-9-28(2)12-14;2-1-3/h5-8,10-11,14,20H,3-4,9,12H2,1-2H3,(H,25,27);1H,(H,2,3)/t14-;/m1./s1
InChIKeyNHWLJOHGSDRMPJ-PFEQFJNWSA-N
MW429.47 g/mol
LogP4.14
Rot. Bonds4

About 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid

1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid (PubChem CID 175599267) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid
PubChem CID175599267
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(C(F)F)c1.O=CO
InChIInChI=1S/C21H23F2N5.CH2O2/c1-13-5-6-15(17(10-13)20(22)23)19-16-7-8-24-11-18(16)21(27-26-19)25-14-4-3-9-28(2)12-14;2-1-3/h5-8,10-11,14,20H,3-4,9,12H2,1-2H3,(H,25,27);1H,(H,2,3)/t14-;/m1./s1
InChIKeyNHWLJOHGSDRMPJ-PFEQFJNWSA-N
XLogP4.14
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(difluoromethyl)phenyl]-N-(1-methylpiperidin-3-yl)pyrido[3,4-d]pyridazin-4-amine
CID 170165090
1-(2,4-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852703
N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852574
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide
CID 175599365
formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 175599345
5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile
CID 171852773
(3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175504895
6-methyl-3-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-1H-pyridin-2-one
CID 171852475
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 168973541
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852341
4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-1-amine
CID 171852287

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid?
The IUPAC name of 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid (CID 175599267) is 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid?
The canonical SMILES for 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid is Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(C(F)F)c1.O=CO.
What is the InChIKey of 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid?
The InChIKey is NHWLJOHGSDRMPJ-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H23F2N5.CH2O2/c1-13-5-6-15(17(10-13)20(22)23)19-16-7-8-24-11-18(16)21(27-26-19)25-14-4-3-9-28(2)12-14;2-1-3/h5-8,10-11,14,20H,3-4,9,12H2,1-2H3,(H,25,27);1H,(H,2,3)/t14-;/m1./s1.
What are the key properties of 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid?
1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid has a molecular weight of 429.47 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid is sourced from PubChem (CID 175599267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).