[2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone

C24H22F3N5O2 — CID 70232990

IUPAC[2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CC2CN(c3ccc(OCc4ccccn4)nn3)CC2C1
InChIInChI=1S/C24H22F3N5O2/c25-24(26,27)20-7-2-1-6-19(20)23(33)32-13-16-11-31(12-17(16)14-32)21-8-9-22(30-29-21)34-15-18-5-3-4-10-28-18/h1-10,16-17H,11-15H2
InChIKeyPMSPCUAZLJBILS-UHFFFAOYSA-N
MW469.47 g/mol
LogP3.68
Rot. Bonds5

About [2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone

[2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 70232990) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is [2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID70232990
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name[2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CC2CN(c3ccc(OCc4ccccn4)nn3)CC2C1
InChIInChI=1S/C24H22F3N5O2/c25-24(26,27)20-7-2-1-6-19(20)23(33)32-13-16-11-31(12-17(16)14-32)21-8-9-22(30-29-21)34-15-18-5-3-4-10-28-18/h1-10,16-17H,11-15H2
InChIKeyPMSPCUAZLJBILS-UHFFFAOYSA-N
XLogP3.68
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 70232990) is [2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CC2CN(c3ccc(OCc4ccccn4)nn3)CC2C1.
What is the InChIKey of [2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is PMSPCUAZLJBILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c25-24(26,27)20-7-2-1-6-19(20)23(33)32-13-16-11-31(12-17(16)14-32)21-8-9-22(30-29-21)34-15-18-5-3-4-10-28-18/h1-10,16-17H,11-15H2.
What are the key properties of [2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone?
[2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 469.47 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(pyridin-2-ylmethoxy)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 70232990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).