6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione

C22H21F5N4O2 — CID 166147722

IUPAC6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCc1c(=O)n(C2(C(F)F)CC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nn(C)c(=O)c12
InChIInChI=1S/C22H21F5N4O2/c1-10-15-14(9-31(19(10)32)22(7-8-22)21(26)27)18(29-30(3)20(15)33)28-11(2)12-5-4-6-13(16(12)23)17(24)25/h4-6,9,11,17,21H,7-8H2,1-3H3,(H,28,29)/t11-/m1/s1
InChIKeyKFIKXZJRCIXFEV-LLVKDONJSA-N
MW468.43 g/mol
LogP4.41
Rot. Bonds6

About 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione

6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147722) has the molecular formula C22H21F5N4O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147722
Molecular FormulaC22H21F5N4O2
Molecular Weight468.43 g/mol
Exact Mass468.16
IUPAC Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCc1c(=O)n(C2(C(F)F)CC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nn(C)c(=O)c12
InChIInChI=1S/C22H21F5N4O2/c1-10-15-14(9-31(19(10)32)22(7-8-22)21(26)27)18(29-30(3)20(15)33)28-11(2)12-5-4-6-13(16(12)23)17(24)25/h4-6,9,11,17,21H,7-8H2,1-3H3,(H,28,29)/t11-/m1/s1
InChIKeyKFIKXZJRCIXFEV-LLVKDONJSA-N
XLogP4.41
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147722) is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione is Cc1c(=O)n(C2(C(F)F)CC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nn(C)c(=O)c12.
What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is KFIKXZJRCIXFEV-LLVKDONJSA-N. The full InChI is InChI=1S/C22H21F5N4O2/c1-10-15-14(9-31(19(10)32)22(7-8-22)21(26)27)18(29-30(3)20(15)33)28-11(2)12-5-4-6-13(16(12)23)17(24)25/h4-6,9,11,17,21H,7-8H2,1-3H3,(H,28,29)/t11-/m1/s1.
What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione?
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 468.43 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).