4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide

C24H20F3N7O — CID 143709881

About 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide

4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide (PubChem CID 143709881) has the molecular formula C24H20F3N7O and a molecular weight of 479.47 g/mol. Its IUPAC name is 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide
• PubChem CID: 143709881
• Molecular Formula: C24H20F3N7O
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.17
• IUPAC Name: 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1
• InChI: InChI=1S/C24H20F3N7O/c1-13(2)33-22(35)15-5-3-14(4-6-15)9-31-23-32-10-16(8-28)20(34-23)19-12-30-21-18(19)7-17(11-29-21)24(25,26)27/h3-7,10-13H,9H2,1-2H3,(H,29,30)(H,33,35)(H,31,32,34)
• InChIKey: SZPHIXKFYQMOHQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 119.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide (CID 143709881) is 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.

What is the InChIKey of 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide?

The InChIKey is SZPHIXKFYQMOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O/c1-13(2)33-22(35)15-5-3-14(4-6-15)9-31-23-32-10-16(8-28)20(34-23)19-12-30-21-18(19)7-17(11-29-21)24(25,26)27/h3-7,10-13H,9H2,1-2H3,(H,29,30)(H,33,35)(H,31,32,34).

What are the key properties of 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide?

4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide has a molecular weight of 479.47 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 143709881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).