4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione

C21H18F6N4O3 — CID 166147417

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)(F)F)COC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H18F6N4O3/c1-10(11-4-3-5-12(16(11)22)17(23)24)28-18-14-7-31(20(8-34-9-20)21(25,26)27)15(32)6-13(14)19(33)30(2)29-18/h3-7,10,17H,8-9H2,1-2H3,(H,28,29)/t10-/m1/s1
InChIKeyJYUBYBFPEXFLOA-SNVBAGLBSA-N
MW488.39 g/mol
LogP3.63
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147417) has the molecular formula C21H18F6N4O3 and a molecular weight of 488.39 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147417
Molecular FormulaC21H18F6N4O3
Molecular Weight488.39 g/mol
Exact Mass488.13
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)(F)F)COC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H18F6N4O3/c1-10(11-4-3-5-12(16(11)22)17(23)24)28-18-14-7-31(20(8-34-9-20)21(25,26)27)15(32)6-13(14)19(33)30(2)29-18/h3-7,10,17H,8-9H2,1-2H3,(H,28,29)/t10-/m1/s1
InChIKeyJYUBYBFPEXFLOA-SNVBAGLBSA-N
XLogP3.63
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione with MolForge

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Related Compounds

US20240051956, Example 56
CID 164555122
US20240051956, Example 31
CID 164555148
US20240279221, Example 23
CID 166147388
US20240279221, Example 149
CID 166147389
US20240279221, Example 89
CID 166147397
US20240279221, Example 134
CID 166147400
US20240279221, Example 2
CID 166147401
US20240279221, Example 13
CID 166147402
US20240279221, Example 145
CID 166147408
US20240279221, Example 105
CID 166147422
US20240279221, Example 146
CID 166147429
US20240279221, Example 157
CID 166147434

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione (CID 166147417) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione is C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)(F)F)COC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is JYUBYBFPEXFLOA-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H18F6N4O3/c1-10(11-4-3-5-12(16(11)22)17(23)24)28-18-14-7-31(20(8-34-9-20)21(25,26)27)15(32)6-13(14)19(33)30(2)29-18/h3-7,10,17H,8-9H2,1-2H3,(H,28,29)/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 488.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[3-(trifluoromethyl)oxetan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).