2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one

C22H17F6N3O2 — CID 91031351

About 2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one

2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one (PubChem CID 91031351) has the molecular formula C22H17F6N3O2 and a molecular weight of 469.39 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: 2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one
• PubChem CID: 91031351
• Molecular Formula: C22H17F6N3O2
• Molecular Weight: 469.39 g/mol
• Exact Mass: 469.12
• IUPAC Name: 2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one
• SMILES: CC(=O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(-c4cccc(C(F)(F)F)c4)c3)cc21
• InChI: InChI=1S/C19H14F3N3O.C3H3F3O/c20-19(21,22)13-3-1-2-11(8-13)16-9-12(4-6-23-16)17-10-14-15(25-17)5-7-24-18(14)26;1-2(7)3(4,5)6/h1-4,6,8-10,25H,5,7H2,(H,24,26);1H3
• InChIKey: HBFJQGGBPPAFAR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.39
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one?

The IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one (CID 91031351) is 2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one.

What is the SMILES notation for 2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one?

The canonical SMILES for 2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(-c4cccc(C(F)(F)F)c4)c3)cc21.

What is the InChIKey of 2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one?

The InChIKey is HBFJQGGBPPAFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O.C3H3F3O/c20-19(21,22)13-3-1-2-11(8-13)16-9-12(4-6-23-16)17-10-14-15(25-17)5-7-24-18(14)26;1-2(7)3(4,5)6/h1-4,6,8-10,25H,5,7H2,(H,24,26);1H3.

What are the key properties of 2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one?

2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one has a molecular weight of 469.39 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 91031351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).