2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C29H20ClF3N6O3 — CID 44527674

About 2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid

2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 44527674) has the molecular formula C29H20ClF3N6O3 and a molecular weight of 592.97 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527674
• Molecular Formula: C29H20ClF3N6O3
• Molecular Weight: 592.97 g/mol
• Exact Mass: 592.12
• IUPAC Name: 2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1cccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5cccc(Cl)c5)c4)c[nH]c3n2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H19ClN6O.C2HF3O2/c28-20-7-1-4-17(10-20)12-25(35)32-22-9-3-6-19(13-22)23-15-30-26-24(23)16-31-27(34-26)33-21-8-2-5-18(11-21)14-29;3-2(4,5)1(6)7/h1-11,13,15-16H,12H2,(H,32,35)(H2,30,31,33,34);(H,6,7)
• InChIKey: HBGIZKKKGJGLIC-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 143.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.97
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 44527674) is 2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5cccc(Cl)c5)c4)c[nH]c3n2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is HBGIZKKKGJGLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN6O.C2HF3O2/c28-20-7-1-4-17(10-20)12-25(35)32-22-9-3-6-19(13-22)23-15-30-26-24(23)16-31-27(34-26)33-21-8-2-5-18(11-21)14-29;3-2(4,5)1(6)7/h1-11,13,15-16H,12H2,(H,32,35)(H2,30,31,33,34);(H,6,7).

What are the key properties of 2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid?

2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.97 g/mol, XLogP of 6.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-N-[3-[2-(3-cyanoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).