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

C22H21F5N4O2 — CID 166147597

IUPAC6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)F)CCC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H21F5N4O2/c1-11(12-5-3-6-13(17(12)23)18(24)25)28-19-15-10-31(22(21(26)27)7-4-8-22)16(32)9-14(15)20(33)30(2)29-19/h3,5-6,9-11,18,21H,4,7-8H2,1-2H3,(H,28,29)/t11-/m1/s1
InChIKeyNQCAUMWBXAWUTE-LLVKDONJSA-N
MW468.43 g/mol
LogP4.49
Rot. Bonds6

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

6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147597) has the molecular formula C22H21F5N4O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147597
Molecular FormulaC22H21F5N4O2
Molecular Weight468.43 g/mol
Exact Mass468.16
IUPAC Name6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)F)CCC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H21F5N4O2/c1-11(12-5-3-6-13(17(12)23)18(24)25)28-19-15-10-31(22(21(26)27)7-4-8-22)16(32)9-14(15)20(33)30(2)29-19/h3,5-6,9-11,18,21H,4,7-8H2,1-2H3,(H,28,29)/t11-/m1/s1
InChIKeyNQCAUMWBXAWUTE-LLVKDONJSA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione with MolForge

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Related Compounds

US10829487, Example I-10
CID 138750568
US10829487, Example I-56
CID 138750583
US10829487, Example I-87
CID 138750586
US10829487, Example I-162
CID 138750590
US10829487, Example I-163
CID 138750591
US10829487, Example I-71
CID 138750594
US10829487, Example I-82
CID 138750599
US10829487, Example I-155
CID 138750610
US10829487, Example I-12
CID 138750775
US10829487, Example I-96
CID 138750784
US10829487, Example I-13
CID 138750787
US10829487, Example I-84
CID 138750789

Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147597) is 6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is C[C@@H](Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)F)CCC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is NQCAUMWBXAWUTE-LLVKDONJSA-N. The full InChI is InChI=1S/C22H21F5N4O2/c1-11(12-5-3-6-13(17(12)23)18(24)25)28-19-15-10-31(22(21(26)27)7-4-8-22)16(32)9-14(15)20(33)30(2)29-19/h3,5-6,9-11,18,21H,4,7-8H2,1-2H3,(H,28,29)/t11-/m1/s1.
What are the key properties of 6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 468.43 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)cyclobutyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).