5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid

C27H21F2N5O2 — CID 139432573

About 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid

5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid (PubChem CID 139432573) has the molecular formula C27H21F2N5O2 and a molecular weight of 485.49 g/mol. Its IUPAC name is 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid
• PubChem CID: 139432573
• Molecular Formula: C27H21F2N5O2
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.17
• IUPAC Name: 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnc(C(=O)O)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C27H21F2N5O2/c1-26(2)16-9-10-27(26,21-8-4-7-19(32-21)14-12-30-24(25(35)36)31-13-14)23-15(16)11-20(33-34-23)22-17(28)5-3-6-18(22)29/h3-8,11-13,16H,9-10H2,1-2H3,(H,35,36)/t16-,27-/m0/s1
• InChIKey: METYSQPGBLUPIR-OQRWROFFSA-N
• XLogP: 5.18
• TPSA: 101.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid (CID 139432573) is 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid.

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

The canonical SMILES for 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid is CC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnc(C(=O)O)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12.

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

The InChIKey is METYSQPGBLUPIR-OQRWROFFSA-N. The full InChI is InChI=1S/C27H21F2N5O2/c1-26(2)16-9-10-27(26,21-8-4-7-19(32-21)14-12-30-24(25(35)36)31-13-14)23-15(16)11-20(33-34-23)22-17(28)5-3-6-18(22)29/h3-8,11-13,16H,9-10H2,1-2H3,(H,35,36)/t16-,27-/m0/s1.

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

5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid has a molecular weight of 485.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 139432573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).