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

C35H27ClF3N5O4 — CID 44527670

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

2-(3-chlorophenyl)-N-[3-[2-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 44527670) has the molecular formula C35H27ClF3N5O4 and a molecular weight of 674.08 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[3-[2-(3-phenylmethoxyanilino)-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-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527670
• Molecular Formula: C35H27ClF3N5O4
• Molecular Weight: 674.08 g/mol
• Exact Mass: 673.17
• IUPAC Name: 2-(3-chlorophenyl)-N-[3-[2-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Cc1cccc(Cl)c1)Nc1cccc(-c2c[nH]c3nc(Nc4cccc(OCc5ccccc5)c4)ncc23)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H26ClN5O2.C2HF3O2/c34-25-11-4-9-23(15-25)16-31(40)37-26-12-5-10-24(17-26)29-19-35-32-30(29)20-36-33(39-32)38-27-13-6-14-28(18-27)41-21-22-7-2-1-3-8-22;3-2(4,5)1(6)7/h1-15,17-20H,16,21H2,(H,37,40)(H2,35,36,38,39);(H,6,7)
• InChIKey: PYDZMHPDQCMIOU-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.08
LogP ≤ 5	8.42
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-phenylmethoxyanilino)-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-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 44527670) is 2-(3-chlorophenyl)-N-[3-[2-(3-phenylmethoxyanilino)-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-phenylmethoxyanilino)-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-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid is O=C(Cc1cccc(Cl)c1)Nc1cccc(-c2c[nH]c3nc(Nc4cccc(OCc5ccccc5)c4)ncc23)c1.O=C(O)C(F)(F)F.

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

The InChIKey is PYDZMHPDQCMIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN5O2.C2HF3O2/c34-25-11-4-9-23(15-25)16-31(40)37-26-12-5-10-24(17-26)29-19-35-32-30(29)20-36-33(39-32)38-27-13-6-14-28(18-27)41-21-22-7-2-1-3-8-22;3-2(4,5)1(6)7/h1-15,17-20H,16,21H2,(H,37,40)(H2,35,36,38,39);(H,6,7).

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

2-(3-chlorophenyl)-N-[3-[2-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 674.08 g/mol, XLogP of 8.42, 9 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-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).