2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid

C25H22ClF3N4O4 — CID 69374837

About 2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid

2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69374837) has the molecular formula C25H22ClF3N4O4 and a molecular weight of 534.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69374837
• Molecular Formula: C25H22ClF3N4O4
• Molecular Weight: 534.92 g/mol
• Exact Mass: 534.13
• IUPAC Name: 2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCc1c(CO)cccc1Nc1c(C(N)=O)cnc2[nH]c(-c3ccc(Cl)cc3)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H21ClN4O2.C2HF3O2/c1-2-16-14(12-29)4-3-5-19(16)27-21-17-10-20(13-6-8-15(24)9-7-13)28-23(17)26-11-18(21)22(25)30;3-2(4,5)1(6)7/h3-11,29H,2,12H2,1H3,(H2,25,30)(H2,26,27,28);(H,6,7)
• InChIKey: VXACAXINMAKMOY-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 141.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.92
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 69374837) is 2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid is CCc1c(CO)cccc1Nc1c(C(N)=O)cnc2[nH]c(-c3ccc(Cl)cc3)cc12.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is VXACAXINMAKMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2.C2HF3O2/c1-2-16-14(12-29)4-3-5-19(16)27-21-17-10-20(13-6-8-15(24)9-7-13)28-23(17)26-11-18(21)22(25)30;3-2(4,5)1(6)7/h3-11,29H,2,12H2,1H3,(H2,25,30)(H2,26,27,28);(H,6,7).

What are the key properties of 2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?

2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 534.92 g/mol, XLogP of 5.41, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-4-[2-ethyl-3-(hydroxymethyl)anilino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69374837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).