1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C24H19ClF3N3O — CID 148760509

About 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 148760509) has the molecular formula C24H19ClF3N3O and a molecular weight of 457.88 g/mol. Its IUPAC name is 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 148760509
• Molecular Formula: C24H19ClF3N3O
• Molecular Weight: 457.88 g/mol
• Exact Mass: 457.12
• IUPAC Name: 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1NCc1cnc2[nH]ccc2c1Cl
• InChI: InChI=1S/C24H19ClF3N3O/c1-14-5-6-16(21(32)10-15-3-2-4-18(9-15)24(26,27)28)11-20(14)30-12-17-13-31-23-19(22(17)25)7-8-29-23/h2-9,11,13,30H,10,12H2,1H3,(H,29,31)
• InChIKey: OGLPYSDMMARZTK-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.88
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 148760509) is 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1NCc1cnc2[nH]ccc2c1Cl.

What is the InChIKey of 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is OGLPYSDMMARZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O/c1-14-5-6-16(21(32)10-15-3-2-4-18(9-15)24(26,27)28)11-20(14)30-12-17-13-31-23-19(22(17)25)7-8-29-23/h2-9,11,13,30H,10,12H2,1H3,(H,29,31).

What are the key properties of 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 457.88 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 148760509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).