3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

C27H21F4N3O2 — CID 146012398

About 3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 146012398) has the molecular formula C27H21F4N3O2 and a molecular weight of 495.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 146012398
• Molecular Formula: C27H21F4N3O2
• Molecular Weight: 495.48 g/mol
• Exact Mass: 495.16
• IUPAC Name: 3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1cc(C(F)(F)F)ccc1Cn1c2c(c(-c3ccc(F)cc3)c1-c1ccncc1)C(=O)NCC2
• InChI: InChI=1S/C27H21F4N3O2/c1-36-22-14-19(27(29,30)31)5-2-18(22)15-34-21-10-13-33-26(35)24(21)23(16-3-6-20(28)7-4-16)25(34)17-8-11-32-12-9-17/h2-9,11-12,14H,10,13,15H2,1H3,(H,33,35)
• InChIKey: QFJHMOKYMGGNOR-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.48
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (CID 146012398) is 3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is COc1cc(C(F)(F)F)ccc1Cn1c2c(c(-c3ccc(F)cc3)c1-c1ccncc1)C(=O)NCC2.

What is the InChIKey of 3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?

The InChIKey is QFJHMOKYMGGNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O2/c1-36-22-14-19(27(29,30)31)5-2-18(22)15-34-21-10-13-33-26(35)24(21)23(16-3-6-20(28)7-4-16)25(34)17-8-11-32-12-9-17/h2-9,11-12,14H,10,13,15H2,1H3,(H,33,35).

What are the key properties of 3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?

3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 495.48 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 146012398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).