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

C24H20F2N6O — CID 135287683

IUPACN-(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
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(C(=O)NCC#N)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C24H20F2N6O/c1-23(2)14-6-7-24(23,19-12-28-11-18(30-19)22(33)29-9-8-27)21-13(14)10-17(31-32-21)20-15(25)4-3-5-16(20)26/h3-5,10-12,14H,6-7,9H2,1-2H3,(H,29,33)/t14-,24-/m0/s1
InChIKeyOOWMMYGANHTVQO-BSEYFRJRSA-N
MW446.46 g/mol
LogP3.67
Rot. Bonds4

About 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

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 (PubChem CID 135287683) has the molecular formula C24H20F2N6O and a molecular weight of 446.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID135287683
Molecular FormulaC24H20F2N6O
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC NameN-(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
SMILESCC1(C)[C@H]2CC[C@]1(c1cncc(C(=O)NCC#N)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C24H20F2N6O/c1-23(2)14-6-7-24(23,19-12-28-11-18(30-19)22(33)29-9-8-27)21-13(14)10-17(31-32-21)20-15(25)4-3-5-16(20)26/h3-5,10-12,14H,6-7,9H2,1-2H3,(H,29,33)/t14-,24-/m0/s1
InChIKeyOOWMMYGANHTVQO-BSEYFRJRSA-N
XLogP3.67
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 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 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
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
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
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-[[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
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-[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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@H]2CC[C@]1(c1cncc(C(=O)NCC#N)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 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?
The InChIKey is OOWMMYGANHTVQO-BSEYFRJRSA-N. The full InChI is InChI=1S/C24H20F2N6O/c1-23(2)14-6-7-24(23,19-12-28-11-18(30-19)22(33)29-9-8-27)21-13(14)10-17(31-32-21)20-15(25)4-3-5-16(20)26/h3-5,10-12,14H,6-7,9H2,1-2H3,(H,29,33)/t14-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135287683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).