N-(2,2-difluoroethyl)-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

C25H23F4N5O2 — CID 134324586

IUPACN-(2,2-difluoroethyl)-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(CC(F)F)C(=O)c1c[nH]c(=O)cn1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H23F4N5O2/c1-24(2)14-6-7-25(24,12-34(11-19(28)29)23(36)18-9-31-20(35)10-30-18)22-13(14)8-17(32-33-22)21-15(26)4-3-5-16(21)27/h3-5,8-10,14,19H,6-7,11-12H2,1-2H3,(H,31,35)/t14-,25-/m0/s1
InChIKeyVNMKJOFVSSCSFP-SXBQZSJRSA-N
MW501.48 g/mol
LogP4.07
Rot. Bonds6

About N-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 134324586) has the molecular formula C25H23F4N5O2 and a molecular weight of 501.48 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 CID134324586
Molecular FormulaC25H23F4N5O2
Molecular Weight501.48 g/mol
Exact Mass501.18
IUPAC NameN-(2,2-difluoroethyl)-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(CC(F)F)C(=O)c1c[nH]c(=O)cn1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H23F4N5O2/c1-24(2)14-6-7-25(24,12-34(11-19(28)29)23(36)18-9-31-20(35)10-30-18)22-13(14)8-17(32-33-22)21-15(26)4-3-5-16(21)27/h3-5,8-10,14,19H,6-7,11-12H2,1-2H3,(H,31,35)/t14-,25-/m0/s1
InChIKeyVNMKJOFVSSCSFP-SXBQZSJRSA-N
XLogP4.07
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 134324586) is N-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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(CC(F)F)C(=O)c1c[nH]c(=O)cn1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of N-(2,2-difluoroethyl)-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 VNMKJOFVSSCSFP-SXBQZSJRSA-N. The full InChI is InChI=1S/C25H23F4N5O2/c1-24(2)14-6-7-25(24,12-34(11-19(28)29)23(36)18-9-31-20(35)10-30-18)22-13(14)8-17(32-33-22)21-15(26)4-3-5-16(21)27/h3-5,8-10,14,19H,6-7,11-12H2,1-2H3,(H,31,35)/t14-,25-/m0/s1.
What are the key properties of N-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 501.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-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 134324586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).