3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one

C26H33F3N8O — CID 171102508

About 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one

3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one (PubChem CID 171102508) has the molecular formula C26H33F3N8O and a molecular weight of 530.60 g/mol. Its IUPAC name is 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one.

Molecular Properties

• Compound Name: 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one
• PubChem CID: 171102508
• Molecular Formula: C26H33F3N8O
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.27
• IUPAC Name: 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one
• SMILES: Cn1cc(N2C(=O)c3[nH]cc(-c4nc(NC5CCC(C)(C)NC5)ncc4C(F)(F)F)c3CCC2(C)C)cn1
• InChI: InChI=1S/C26H33F3N8O/c1-24(2)8-6-15(10-32-24)34-23-31-13-19(26(27,28)29)20(35-23)18-12-30-21-17(18)7-9-25(3,4)37(22(21)38)16-11-33-36(5)14-16/h11-15,30,32H,6-10H2,1-5H3,(H,31,34,35)
• InChIKey: DOZOSAVNAKHUKR-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 103.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one?

The IUPAC name of 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one (CID 171102508) is 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one.

What is the SMILES notation for 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one?

The canonical SMILES for 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one is Cn1cc(N2C(=O)c3[nH]cc(-c4nc(NC5CCC(C)(C)NC5)ncc4C(F)(F)F)c3CCC2(C)C)cn1.

What is the InChIKey of 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one?

The InChIKey is DOZOSAVNAKHUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N8O/c1-24(2)8-6-15(10-32-24)34-23-31-13-19(26(27,28)29)20(35-23)18-12-30-21-17(18)7-9-25(3,4)37(22(21)38)16-11-33-36(5)14-16/h11-15,30,32H,6-10H2,1-5H3,(H,31,34,35).

What are the key properties of 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one?

3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one has a molecular weight of 530.60 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 171102508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).