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

C26H26F2N4O2 — CID 135288447

IUPAC2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1ccnc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)c1
InChIInChI=1S/C26H26F2N4O2/c1-14(13-33)30-24(34)15-8-10-29-21(11-15)26-9-7-17(25(26,2)3)16-12-20(31-32-23(16)26)22-18(27)5-4-6-19(22)28/h4-6,8,10-12,14,17,33H,7,9,13H2,1-3H3,(H,30,34)/t14-,17-,26-/m0/s1
InChIKeyFZXFZPSNNJDMCD-QAPORCKPSA-N
MW464.52 g/mol
LogP4.13
Rot. Bonds5

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

2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide (PubChem CID 135288447) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide
PubChem CID135288447
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1ccnc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)c1
InChIInChI=1S/C26H26F2N4O2/c1-14(13-33)30-24(34)15-8-10-29-21(11-15)26-9-7-17(25(26,2)3)16-12-20(31-32-23(16)26)22-18(27)5-4-6-19(22)28/h4-6,8,10-12,14,17,33H,7,9,13H2,1-3H3,(H,30,34)/t14-,17-,26-/m0/s1
InChIKeyFZXFZPSNNJDMCD-QAPORCKPSA-N
XLogP4.13
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide
CID 135287681
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
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044996
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140673440
2-[(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-methylpyrimidine-4-carboxamide
CID 135287295
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288053
[3-[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]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol
CID 135287565
N-[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]acetamide
CID 135287244
2-[5-[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]pyrimidin-2-yl]pyrimidin-2-yl]acetamide
CID 139432445
2-[4-[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]pyrazol-1-yl]propane-1,3-diol
CID 139432078
[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]-2-pyridinyl]methanol
CID 135296101
3-[5-[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]pyrimidin-2-yl]-1,2,4-triazol-1-yl]propane-1,2-diol
CID 139432254

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide (CID 135288447) is 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide is C[C@@H](CO)NC(=O)c1ccnc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)c1.
What is the InChIKey of 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide?
The InChIKey is FZXFZPSNNJDMCD-QAPORCKPSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-14(13-33)30-24(34)15-8-10-29-21(11-15)26-9-7-17(25(26,2)3)16-12-20(31-32-23(16)26)22-18(27)5-4-6-19(22)28/h4-6,8,10-12,14,17,33H,7,9,13H2,1-3H3,(H,30,34)/t14-,17-,26-/m0/s1.
What are the key properties of 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide?
2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 135288447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).