5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine

C26H14F8N4 — CID 25189850

IUPAC5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine
SMILESFc1cccc(-c2cc3cn(Cc4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)nn4)ccc-3n2)c1F
InChIInChI=1S/C26H14F8N4/c27-20-3-1-2-18(24(20)28)23-10-14-12-38(9-8-21(14)35-23)13-16-5-7-22(37-36-16)17-6-4-15(25(29,30)31)11-19(17)26(32,33)34/h1-12H,13H2
InChIKeyVYDMYOREKXGBKG-UHFFFAOYSA-N
MW534.41 g/mol
LogP7.48
Rot. Bonds4

About 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine

5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine (PubChem CID 25189850) has the molecular formula C26H14F8N4 and a molecular weight of 534.41 g/mol. Its IUPAC name is 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine
PubChem CID25189850
Molecular FormulaC26H14F8N4
Molecular Weight534.41 g/mol
Exact Mass534.11
IUPAC Name5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine
SMILESFc1cccc(-c2cc3cn(Cc4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)nn4)ccc-3n2)c1F
InChIInChI=1S/C26H14F8N4/c27-20-3-1-2-18(24(20)28)23-10-14-12-38(9-8-21(14)35-23)13-16-5-7-22(37-36-16)17-6-4-15(25(29,30)31)11-19(17)26(32,33)34/h1-12H,13H2
InChIKeyVYDMYOREKXGBKG-UHFFFAOYSA-N
XLogP7.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.41
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine?
The IUPAC name of 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine (CID 25189850) is 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine?
The canonical SMILES for 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine is Fc1cccc(-c2cc3cn(Cc4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)nn4)ccc-3n2)c1F.
What is the InChIKey of 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine?
The InChIKey is VYDMYOREKXGBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F8N4/c27-20-3-1-2-18(24(20)28)23-10-14-12-38(9-8-21(14)35-23)13-16-5-7-22(37-36-16)17-6-4-15(25(29,30)31)11-19(17)26(32,33)34/h1-12H,13H2.
What are the key properties of 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine?
5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine has a molecular weight of 534.41 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 25189850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).