(2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide

C28H26F2N6O2 — CID 139432308

About (2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide

(2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide (PubChem CID 139432308) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is (2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide
• PubChem CID: 139432308
• Molecular Formula: C28H26F2N6O2
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.21
• IUPAC Name: (2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(C[C@H](O)C(N)=O)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C28H26F2N6O2/c1-27(2)17-9-10-28(27,25-16(17)11-21(34-35-25)24-18(29)5-3-6-19(24)30)23-8-4-7-20(33-23)15-12-32-36(13-15)14-22(37)26(31)38/h3-8,11-13,17,22,37H,9-10,14H2,1-2H3,(H2,31,38)/t17-,22-,28-/m0/s1
• InChIKey: IGHPHZLMLPCXIQ-BZWCRFLISA-N
• XLogP: 3.73
• TPSA: 119.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide?

The IUPAC name of (2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide (CID 139432308) is (2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide.

What is the SMILES notation for (2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide?

The canonical SMILES for (2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide is CC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(C[C@H](O)C(N)=O)c3)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of (2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide?

The InChIKey is IGHPHZLMLPCXIQ-BZWCRFLISA-N. The full InChI is InChI=1S/C28H26F2N6O2/c1-27(2)17-9-10-28(27,25-16(17)11-21(34-35-25)24-18(29)5-3-6-19(24)30)23-8-4-7-20(33-23)15-12-32-36(13-15)14-22(37)26(31)38/h3-8,11-13,17,22,37H,9-10,14H2,1-2H3,(H2,31,38)/t17-,22-,28-/m0/s1.

What are the key properties of (2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide?

(2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide has a molecular weight of 516.55 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[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]pyrazol-1-yl]-2-hydroxypropanamide is sourced from PubChem (CID 139432308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).