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

C27H27F2N5O2 — CID 135287808

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-hydroxy-3-methylcyclobutyl)pyrazine-2-carboxamide
SMILESCC1(O)CC(NC(=O)c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)C1
InChIInChI=1S/C27H27F2N5O2/c1-25(2)16-7-8-27(25,21-13-30-12-20(32-21)24(35)31-14-10-26(3,36)11-14)23-15(16)9-19(33-34-23)22-17(28)5-4-6-18(22)29/h4-6,9,12-14,16,36H,7-8,10-11H2,1-3H3,(H,31,35)/t14?,16-,26?,27-/m0/s1
InChIKeyLUOCGCFPHIUVEP-YJXBNQPNSA-N
MW491.54 g/mol
LogP4.06
Rot. Bonds4

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-hydroxy-3-methylcyclobutyl)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-hydroxy-3-methylcyclobutyl)pyrazine-2-carboxamide (PubChem CID 135287808) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 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-hydroxy-3-methylcyclobutyl)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-hydroxy-3-methylcyclobutyl)pyrazine-2-carboxamide
PubChem CID135287808
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
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-hydroxy-3-methylcyclobutyl)pyrazine-2-carboxamide
SMILESCC1(O)CC(NC(=O)c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)C1
InChIInChI=1S/C27H27F2N5O2/c1-25(2)16-7-8-27(25,21-13-30-12-20(32-21)24(35)31-14-10-26(3,36)11-14)23-15(16)9-19(33-34-23)22-17(28)5-4-6-18(22)29/h4-6,9,12-14,16,36H,7-8,10-11H2,1-3H3,(H,31,35)/t14?,16-,26?,27-/m0/s1
InChIKeyLUOCGCFPHIUVEP-YJXBNQPNSA-N
XLogP4.06
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-3-methylcyclobutyl)pyrazine-2-carboxamide with MolForge

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Related Compounds

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
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-[(3-hydroxyoxetan-3-yl)methyl]pyrazine-2-carboxamide
CID 135288624
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
(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
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
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
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
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-hydroxy-2-methylpropyl)pyridine-2-carboxamide
CID 135287505
2-[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]pyrazin-2-yl]pyrazol-1-yl]acetamide
CID 135287816
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

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-hydroxy-3-methylcyclobutyl)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-hydroxy-3-methylcyclobutyl)pyrazine-2-carboxamide (CID 135287808) 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-hydroxy-3-methylcyclobutyl)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-hydroxy-3-methylcyclobutyl)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-hydroxy-3-methylcyclobutyl)pyrazine-2-carboxamide is CC1(O)CC(NC(=O)c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)C1.
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-hydroxy-3-methylcyclobutyl)pyrazine-2-carboxamide?
The InChIKey is LUOCGCFPHIUVEP-YJXBNQPNSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-25(2)16-7-8-27(25,21-13-30-12-20(32-21)24(35)31-14-10-26(3,36)11-14)23-15(16)9-19(33-34-23)22-17(28)5-4-6-18(22)29/h4-6,9,12-14,16,36H,7-8,10-11H2,1-3H3,(H,31,35)/t14?,16-,26?,27-/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-hydroxy-3-methylcyclobutyl)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-hydroxy-3-methylcyclobutyl)pyrazine-2-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-hydroxy-3-methylcyclobutyl)pyrazine-2-carboxamide is sourced from PubChem (CID 135287808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).