N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide

C26H24F2N6O2 — CID 122683478

IUPACN-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1(CN(CCC#N)C(=O)c1c[nH]c(=O)cn1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C26H24F2N6O2/c1-25(2)16-7-8-26(25,14-34(10-4-9-29)24(36)20-12-31-21(35)13-30-20)23-15(16)11-19(32-33-23)22-17(27)5-3-6-18(22)28/h3,5-6,11-13,16H,4,7-8,10,14H2,1-2H3,(H,31,35)/t16-,26-/m0/s1
InChIKeyWRYQUJIDXVUHBF-QMTYFTJSSA-N
MW490.51 g/mol
LogP3.72
Rot. Bonds6

About N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide

N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide (PubChem CID 122683478) has the molecular formula C26H24F2N6O2 and a molecular weight of 490.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide
PubChem CID122683478
Molecular FormulaC26H24F2N6O2
Molecular Weight490.51 g/mol
Exact Mass490.19
IUPAC NameN-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1(CN(CCC#N)C(=O)c1c[nH]c(=O)cn1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C26H24F2N6O2/c1-25(2)16-7-8-26(25,14-34(10-4-9-29)24(36)20-12-31-21(35)13-30-20)23-15(16)11-19(32-33-23)22-17(27)5-3-6-18(22)28/h3,5-6,11-13,16H,4,7-8,10,14H2,1-2H3,(H,31,35)/t16-,26-/m0/s1
InChIKeyWRYQUJIDXVUHBF-QMTYFTJSSA-N
XLogP3.72
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide (CID 122683478) is N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide is CC1(C)[C@H]2CC[C@]1(CN(CCC#N)C(=O)c1c[nH]c(=O)cn1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide?
The InChIKey is WRYQUJIDXVUHBF-QMTYFTJSSA-N. The full InChI is InChI=1S/C26H24F2N6O2/c1-25(2)16-7-8-26(25,14-34(10-4-9-29)24(36)20-12-31-21(35)13-30-20)23-15(16)11-19(32-33-23)22-17(27)5-3-6-18(22)28/h3,5-6,11-13,16H,4,7-8,10,14H2,1-2H3,(H,31,35)/t16-,26-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide?
N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide has a molecular weight of 490.51 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyrazine-3-carboxamide is sourced from PubChem (CID 122683478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).