[(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate

C18H15F8N3O3 — CID 156865356

IUPAC[(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CNc1nnc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C18H15F8N3O3/c1-8(31-9(2)30)7-27-15-14(32-16(19)20)6-13(28-29-15)11-4-3-10(17(21,22)23)5-12(11)18(24,25)26/h3-6,8,16H,7H2,1-2H3,(H,27,29)/t8-/m1/s1
InChIKeyJFSWFKLFRRRFAD-MRVPVSSYSA-N
MW473.32 g/mol
LogP5.15
Rot. Bonds7

About [(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate

[(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate (PubChem CID 156865356) has the molecular formula C18H15F8N3O3 and a molecular weight of 473.32 g/mol. Its IUPAC name is [(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate
PubChem CID156865356
Molecular FormulaC18H15F8N3O3
Molecular Weight473.32 g/mol
Exact Mass473.10
IUPAC Name[(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CNc1nnc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C18H15F8N3O3/c1-8(31-9(2)30)7-27-15-14(32-16(19)20)6-13(28-29-15)11-4-3-10(17(21,22)23)5-12(11)18(24,25)26/h3-6,8,16H,7H2,1-2H3,(H,27,29)/t8-/m1/s1
InChIKeyJFSWFKLFRRRFAD-MRVPVSSYSA-N
XLogP5.15
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate?
The IUPAC name of [(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate (CID 156865356) is [(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate?
The canonical SMILES for [(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate is CC(=O)O[C@H](C)CNc1nnc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1OC(F)F.
What is the InChIKey of [(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate?
The InChIKey is JFSWFKLFRRRFAD-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H15F8N3O3/c1-8(31-9(2)30)7-27-15-14(32-16(19)20)6-13(28-29-15)11-4-3-10(17(21,22)23)5-12(11)18(24,25)26/h3-6,8,16H,7H2,1-2H3,(H,27,29)/t8-/m1/s1.
What are the key properties of [(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate?
[(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate has a molecular weight of 473.32 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate is sourced from PubChem (CID 156865356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).