5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole

C24H14F5N3O — CID 25189789

IUPAC5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1ccc(-c2cc(Cn3ccc4nc(-c5ccccc5F)cc-4c3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C24H14F5N3O/c25-15-5-6-17(19(10-15)24(27,28)29)23-11-16(33-31-23)13-32-8-7-21-14(12-32)9-22(30-21)18-3-1-2-4-20(18)26/h1-12H,13H2
InChIKeySIJPPVPHLGHHKO-UHFFFAOYSA-N
MW455.39 g/mol
LogP6.66
Rot. Bonds4

About 5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole

5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 25189789) has the molecular formula C24H14F5N3O and a molecular weight of 455.39 g/mol. Its IUPAC name is 5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID25189789
Molecular FormulaC24H14F5N3O
Molecular Weight455.39 g/mol
Exact Mass455.11
IUPAC Name5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1ccc(-c2cc(Cn3ccc4nc(-c5ccccc5F)cc-4c3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C24H14F5N3O/c25-15-5-6-17(19(10-15)24(27,28)29)23-11-16(33-31-23)13-32-8-7-21-14(12-32)9-22(30-21)18-3-1-2-4-20(18)26/h1-12H,13H2
InChIKeySIJPPVPHLGHHKO-UHFFFAOYSA-N
XLogP6.66
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 25189789) is 5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole is Fc1ccc(-c2cc(Cn3ccc4nc(-c5ccccc5F)cc-4c3)on2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is SIJPPVPHLGHHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F5N3O/c25-15-5-6-17(19(10-15)24(27,28)29)23-11-16(33-31-23)13-32-8-7-21-14(12-32)9-22(30-21)18-3-1-2-4-20(18)26/h1-12H,13H2.
What are the key properties of 5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole?
5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 455.39 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-fluorophenyl)pyrrolo[3,2-c]pyridin-5-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 25189789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).