3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

C26H25F3N6O4 — CID 71295823

About 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 71295823) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 71295823
• Molecular Formula: C26H25F3N6O4
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.19
• IUPAC Name: 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc2c(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)ncnc2[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H24N6O2.C2HF3O2/c1-14(2)27-23(31)17-5-4-6-19(12-17)30-24(32)29-18-9-7-16(8-10-18)21-20-11-15(3)28-22(20)26-13-25-21;3-2(4,5)1(6)7/h4-14H,1-3H3,(H,27,31)(H,25,26,28)(H2,29,30,32);(H,6,7)
• InChIKey: LYWQPSQZJOVSRK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 149.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (CID 71295823) is 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is Cc1cc2c(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)ncnc2[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is LYWQPSQZJOVSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C2HF3O2/c1-14(2)27-23(31)17-5-4-6-19(12-17)30-24(32)29-18-9-7-16(8-10-18)21-20-11-15(3)28-22(20)26-13-25-21;3-2(4,5)1(6)7/h4-14H,1-3H3,(H,27,31)(H,25,26,28)(H2,29,30,32);(H,6,7).

What are the key properties of 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?

3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.52 g/mol, XLogP of 5.35, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71295823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).