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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide

C26H25F2N5O3 — CID 135288624

IUPAC6-[(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-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(C(=O)NCC3(O)COC3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C26H25F2N5O3/c1-24(2)15-6-7-26(24,20-10-29-9-19(31-20)23(34)30-11-25(35)12-36-13-25)22-14(15)8-18(32-33-22)21-16(27)4-3-5-17(21)28/h3-5,8-10,15,35H,6-7,11-13H2,1-2H3,(H,30,34)/t15-,26-/m0/s1
InChIKeyCJOFKBBXYSAATP-HAWMADMCSA-N
MW493.51 g/mol
LogP2.91
Rot. Bonds5

About 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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide

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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide (PubChem CID 135288624) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is 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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[(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-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide
PubChem CID135288624
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC Name6-[(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-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(C(=O)NCC3(O)COC3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C26H25F2N5O3/c1-24(2)15-6-7-26(24,20-10-29-9-19(31-20)23(34)30-11-25(35)12-36-13-25)22-14(15)8-18(32-33-22)21-16(27)4-3-5-17(21)28/h3-5,8-10,15,35H,6-7,11-13H2,1-2H3,(H,30,34)/t15-,26-/m0/s1
InChIKeyCJOFKBBXYSAATP-HAWMADMCSA-N
XLogP2.91
TPSA110.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-(cyanomethyl)-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]pyrazine-2-carboxamide
CID 135287683
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]-N-(2-methoxyethyl)pyrazine-2-carboxamide
CID 135287905
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]-N-(3-hydroxy-3-methylcyclobutyl)pyrazine-2-carboxamide
CID 135287808
3-[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]pyrazin-2-yl]oxetan-3-ol
CID 135287236
1-[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]pyrazin-2-yl]-4-methoxybutan-1-one
CID 160708875
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]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide
CID 135287505
6-[(1S,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide
CID 135287904
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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
CID 135287956
(1S,8R)-1-(6-bromopyrazin-2-yl)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295986
2-[2-[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]pyrazin-2-yl]-1,3-oxazol-4-yl]-N-(2-methylpropyl)acetamide
CID 158052072
2-[[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]pyrazin-2-yl]-2-pyridinyl]amino]ethanol
CID 139432680
2-[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]pyrazin-2-yl]-1,2,4-triazol-1-yl]ethanol
CID 135287697

Frequently Asked Questions

What is the IUPAC name of 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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide?
The IUPAC name of 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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide (CID 135288624) is 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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide?
The canonical SMILES for 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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide is CC1(C)[C@H]2CC[C@]1(c1cncc(C(=O)NCC3(O)COC3)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide?
The InChIKey is CJOFKBBXYSAATP-HAWMADMCSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c1-24(2)15-6-7-26(24,20-10-29-9-19(31-20)23(34)30-11-25(35)12-36-13-25)22-14(15)8-18(32-33-22)21-16(27)4-3-5-17(21)28/h3-5,8-10,15,35H,6-7,11-13H2,1-2H3,(H,30,34)/t15-,26-/m0/s1.
What are the key properties of 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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide?
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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 135288624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).