3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine

C22H25F5N4 — CID 171826626

IUPAC3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine
SMILESCc1c(-c2ccc(C(F)(F)F)cc2C(F)F)nnc2c1CCCN2[C@H]1CCCN(C)C1
InChIInChI=1S/C22H25F5N4/c1-13-16-6-4-10-31(15-5-3-9-30(2)12-15)21(16)29-28-19(13)17-8-7-14(22(25,26)27)11-18(17)20(23)24/h7-8,11,15,20H,3-6,9-10,12H2,1-2H3/t15-/m0/s1
InChIKeyPSNIIJXDSMGXJR-HNNXBMFYSA-N
MW440.46 g/mol
LogP5.26
Rot. Bonds3

About 3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine

3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine (PubChem CID 171826626) has the molecular formula C22H25F5N4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine
PubChem CID171826626
Molecular FormulaC22H25F5N4
Molecular Weight440.46 g/mol
Exact Mass440.20
IUPAC Name3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine
SMILESCc1c(-c2ccc(C(F)(F)F)cc2C(F)F)nnc2c1CCCN2[C@H]1CCCN(C)C1
InChIInChI=1S/C22H25F5N4/c1-13-16-6-4-10-31(15-5-3-9-30(2)12-15)21(16)29-28-19(13)17-8-7-14(22(25,26)27)11-18(17)20(23)24/h7-8,11,15,20H,3-6,9-10,12H2,1-2H3/t15-/m0/s1
InChIKeyPSNIIJXDSMGXJR-HNNXBMFYSA-N
XLogP5.26
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine?
The IUPAC name of 3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine (CID 171826626) is 3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine.
What is the SMILES notation for 3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine?
The canonical SMILES for 3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine is Cc1c(-c2ccc(C(F)(F)F)cc2C(F)F)nnc2c1CCCN2[C@H]1CCCN(C)C1.
What is the InChIKey of 3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine?
The InChIKey is PSNIIJXDSMGXJR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25F5N4/c1-13-16-6-4-10-31(15-5-3-9-30(2)12-15)21(16)29-28-19(13)17-8-7-14(22(25,26)27)11-18(17)20(23)24/h7-8,11,15,20H,3-6,9-10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine?
3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine has a molecular weight of 440.46 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine is sourced from PubChem (CID 171826626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).