4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide

C25H25F2N5O2 — CID 135287563

About 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide

4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide (PubChem CID 135287563) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide
• PubChem CID: 135287563
• Molecular Formula: C25H25F2N5O2
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.20
• IUPAC Name: 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide
• SMILES: CC(O)CNC(=O)c1nccc([C@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1
• InChI: InChI=1S/C25H25F2N5O2/c1-13(33)12-29-23(34)22-28-10-8-19(30-22)25-9-7-15(24(25,2)3)14-11-18(31-32-21(14)25)20-16(26)5-4-6-17(20)27/h4-6,8,10-11,13,15,33H,7,9,12H2,1-3H3,(H,29,34)/t13?,15-,25+/m0/s1
• InChIKey: HLZFZSGCLRIUCF-OAJSBPIWSA-N
• XLogP: 3.53
• TPSA: 100.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide?

The IUPAC name of 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide (CID 135287563) is 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide.

What is the SMILES notation for 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide?

The canonical SMILES for 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide is CC(O)CNC(=O)c1nccc([C@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1.

What is the InChIKey of 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide?

The InChIKey is HLZFZSGCLRIUCF-OAJSBPIWSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-13(33)12-29-23(34)22-28-10-8-19(30-22)25-9-7-15(24(25,2)3)14-11-18(31-32-21(14)25)20-16(26)5-4-6-17(20)27/h4-6,8,10-11,13,15,33H,7,9,12H2,1-3H3,(H,29,34)/t13?,15-,25+/m0/s1.

What are the key properties of 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide?

4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 135287563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).