4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]-N,N-dimethylpiperidine-1-carboxamide

C23H25F3N8O — CID 25020043

About 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]-N,N-dimethylpiperidine-1-carboxamide

4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 25020043) has the molecular formula C23H25F3N8O and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]-N,N-dimethylpiperidine-1-carboxamide
• PubChem CID: 25020043
• Molecular Formula: C23H25F3N8O
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.21
• IUPAC Name: 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]-N,N-dimethylpiperidine-1-carboxamide
• SMILES: CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)N(C)C)CC1
• InChI: InChI=1S/C23H25F3N8O/c1-13(14-4-6-34(7-5-14)22(35)33(2)3)31-21-30-10-15(9-27)19(32-21)18-12-29-20-17(18)8-16(11-28-20)23(24,25)26/h8,10-14H,4-7H2,1-3H3,(H,28,29)(H,30,31,32)
• InChIKey: QCECMGAIJYLRLX-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 113.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]-N,N-dimethylpiperidine-1-carboxamide (CID 25020043) is 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]-N,N-dimethylpiperidine-1-carboxamide.

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

The canonical SMILES for 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]-N,N-dimethylpiperidine-1-carboxamide is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)N(C)C)CC1.

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

The InChIKey is QCECMGAIJYLRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O/c1-13(14-4-6-34(7-5-14)22(35)33(2)3)31-21-30-10-15(9-27)19(32-21)18-12-29-20-17(18)8-16(11-28-20)23(24,25)26/h8,10-14H,4-7H2,1-3H3,(H,28,29)(H,30,31,32).

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

4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 25020043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).