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

C27H22F2N6O — CID 135296089

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

5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 135296089) has the molecular formula C27H22F2N6O and a molecular weight of 484.51 g/mol. Its IUPAC name is 5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide
• PubChem CID: 135296089
• Molecular Formula: C27H22F2N6O
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.18
• IUPAC Name: 5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide
• SMILES: CC1(C)[C@H]2CC[C@]1(c1ccnc(-c3ccc(C(N)=O)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C27H22F2N6O/c1-26(2)16-8-10-27(26,21-9-11-31-25(33-21)14-6-7-19(24(30)36)32-13-14)23-15(16)12-20(34-35-23)22-17(28)4-3-5-18(22)29/h3-7,9,11-13,16H,8,10H2,1-2H3,(H2,30,36)/t16-,27-/m0/s1
• InChIKey: FHWAPCLGPNBBMH-OQRWROFFSA-N
• XLogP: 4.58
• TPSA: 107.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide (CID 135296089) is 5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide.

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

The canonical SMILES for 5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide is CC1(C)[C@H]2CC[C@]1(c1ccnc(-c3ccc(C(N)=O)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12.

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

The InChIKey is FHWAPCLGPNBBMH-OQRWROFFSA-N. The full InChI is InChI=1S/C27H22F2N6O/c1-26(2)16-8-10-27(26,21-9-11-31-25(33-21)14-6-7-19(24(30)36)32-13-14)23-15(16)12-20(34-35-23)22-17(28)4-3-5-18(22)29/h3-7,9,11-13,16H,8,10H2,1-2H3,(H2,30,36)/t16-,27-/m0/s1.

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

5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 484.51 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 135296089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).