1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one

C28H22F3N3O3 — CID 58171722

IUPAC1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1ccc(CC(=O)Cc2ccc(Oc3ccnc4c3CC(=O)N4C)c3cccnc23)cc1C(F)(F)F
InChIInChI=1S/C28H22F3N3O3/c1-16-5-6-17(13-22(16)28(29,30)31)12-19(35)14-18-7-8-23(20-4-3-10-32-26(18)20)37-24-9-11-33-27-21(24)15-25(36)34(27)2/h3-11,13H,12,14-15H2,1-2H3
InChIKeyNHUVWHCPVFNYSE-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.62
Rot. Bonds6

About 1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one

1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 58171722) has the molecular formula C28H22F3N3O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is 1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID58171722
Molecular FormulaC28H22F3N3O3
Molecular Weight505.50 g/mol
Exact Mass505.16
IUPAC Name1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1ccc(CC(=O)Cc2ccc(Oc3ccnc4c3CC(=O)N4C)c3cccnc23)cc1C(F)(F)F
InChIInChI=1S/C28H22F3N3O3/c1-16-5-6-17(13-22(16)28(29,30)31)12-19(35)14-18-7-8-23(20-4-3-10-32-26(18)20)37-24-9-11-33-27-21(24)15-25(36)34(27)2/h3-11,13H,12,14-15H2,1-2H3
InChIKeyNHUVWHCPVFNYSE-UHFFFAOYSA-N
XLogP5.62
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one (CID 58171722) is 1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one is Cc1ccc(CC(=O)Cc2ccc(Oc3ccnc4c3CC(=O)N4C)c3cccnc23)cc1C(F)(F)F.
What is the InChIKey of 1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is NHUVWHCPVFNYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O3/c1-16-5-6-17(13-22(16)28(29,30)31)12-19(35)14-18-7-8-23(20-4-3-10-32-26(18)20)37-24-9-11-33-27-21(24)15-25(36)34(27)2/h3-11,13H,12,14-15H2,1-2H3.
What are the key properties of 1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one?
1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 505.50 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[8-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-3H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 58171722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).