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

C21H22F3N5O2 — CID 166147491

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(3-methylazetidin-3-yl)pyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C)CNC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H22F3N5O2/c1-11(12-5-4-6-13(17(12)22)18(23)24)26-19-15-8-29(21(2)9-25-10-21)16(30)7-14(15)20(31)28(3)27-19/h4-8,11,18,25H,9-10H2,1-3H3,(H,26,27)/t11-/m1/s1
InChIKeyPDMYQJMQAJFHDU-LLVKDONJSA-N
MW433.43 g/mol
LogP2.66
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(3-methylazetidin-3-yl)pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147491) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(3-methylazetidin-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-methylazetidin-3-yl)pyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147491
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(3-methylazetidin-3-yl)pyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C)CNC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H22F3N5O2/c1-11(12-5-4-6-13(17(12)22)18(23)24)26-19-15-8-29(21(2)9-25-10-21)16(30)7-14(15)20(31)28(3)27-19/h4-8,11,18,25H,9-10H2,1-3H3,(H,26,27)/t11-/m1/s1
InChIKeyPDMYQJMQAJFHDU-LLVKDONJSA-N
XLogP2.66
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(3-methylazetidin-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-methylazetidin-3-yl)pyrido[3,4-d]pyridazine-1,7-dione (CID 166147491) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(3-methylazetidin-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-methylazetidin-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-methylazetidin-3-yl)pyrido[3,4-d]pyridazine-1,7-dione is C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C)CNC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(3-methylazetidin-3-yl)pyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is PDMYQJMQAJFHDU-LLVKDONJSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-11(12-5-4-6-13(17(12)22)18(23)24)26-19-15-8-29(21(2)9-25-10-21)16(30)7-14(15)20(31)28(3)27-19/h4-8,11,18,25H,9-10H2,1-3H3,(H,26,27)/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(3-methylazetidin-3-yl)pyrido[3,4-d]pyridazine-1,7-dione?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(3-methylazetidin-3-yl)pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 433.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 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-methylazetidin-3-yl)pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).