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

C25H24F6N4O3 — CID 166147397

IUPAC6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2c(OC3CC(F)C3)c(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H24F6N4O3/c1-11(14-4-3-5-15(18(14)27)20(28)29)32-21-16-10-35(25(6-7-25)24(30)31)23(37)19(38-13-8-12(26)9-13)17(16)22(36)34(2)33-21/h3-5,10-13,20,24H,6-9H2,1-2H3,(H,32,33)/t11-,12?,13?/m1/s1
InChIKeyKTRHJAYRKIXNEH-PNESKVBLSA-N
MW542.48 g/mol
LogP4.98
Rot. Bonds8

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

6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147397) has the molecular formula C25H24F6N4O3 and a molecular weight of 542.48 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID166147397
Molecular FormulaC25H24F6N4O3
Molecular Weight542.48 g/mol
Exact Mass542.18
IUPAC Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2c(OC3CC(F)C3)c(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H24F6N4O3/c1-11(14-4-3-5-15(18(14)27)20(28)29)32-21-16-10-35(25(6-7-25)24(30)31)23(37)19(38-13-8-12(26)9-13)17(16)22(36)34(2)33-21/h3-5,10-13,20,24H,6-9H2,1-2H3,(H,32,33)/t11-,12?,13?/m1/s1
InChIKeyKTRHJAYRKIXNEH-PNESKVBLSA-N
XLogP4.98
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione with MolForge

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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]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 166147397) is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[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]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione is C[C@@H](Nc1nn(C)c(=O)c2c(OC3CC(F)C3)c(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is KTRHJAYRKIXNEH-PNESKVBLSA-N. The full InChI is InChI=1S/C25H24F6N4O3/c1-11(14-4-3-5-15(18(14)27)20(28)29)32-21-16-10-35(25(6-7-25)24(30)31)23(37)19(38-13-8-12(26)9-13)17(16)22(36)34(2)33-21/h3-5,10-13,20,24H,6-9H2,1-2H3,(H,32,33)/t11-,12?,13?/m1/s1.
What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 542.48 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-8-(3-fluorocyclobutyl)oxy-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).