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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide

C25H25F2N5O2 — CID 122683477

IUPACN-[[(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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1c[nH]c(=O)cn1
InChIInChI=1S/C25H25F2N5O2/c1-4-32(23(34)19-11-29-20(33)12-28-19)13-25-9-8-15(24(25,2)3)14-10-18(30-31-22(14)25)21-16(26)6-5-7-17(21)27/h5-7,10-12,15H,4,8-9,13H2,1-3H3,(H,29,33)/t15-,25-/m0/s1
InChIKeyABLHVLQGBMVNSC-MQNRADLISA-N
MW465.50 g/mol
LogP3.82
Rot. Bonds5

About 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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide

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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide (PubChem CID 122683477) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide.

Molecular Properties

Compound NameN-[[(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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide
PubChem CID122683477
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC NameN-[[(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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1c[nH]c(=O)cn1
InChIInChI=1S/C25H25F2N5O2/c1-4-32(23(34)19-11-29-20(33)12-28-19)13-25-9-8-15(24(25,2)3)14-10-18(30-31-22(14)25)21-16(26)6-5-7-17(21)27/h5-7,10-12,15H,4,8-9,13H2,1-3H3,(H,29,33)/t15-,25-/m0/s1
InChIKeyABLHVLQGBMVNSC-MQNRADLISA-N
XLogP3.82
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide?
The IUPAC name of 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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide (CID 122683477) is 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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide.
What is the SMILES notation for 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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide?
The canonical SMILES for 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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1c[nH]c(=O)cn1.
What is the InChIKey of 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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide?
The InChIKey is ABLHVLQGBMVNSC-MQNRADLISA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-4-32(23(34)19-11-29-20(33)12-28-19)13-25-9-8-15(24(25,2)3)14-10-18(30-31-22(14)25)21-16(26)6-5-7-17(21)27/h5-7,10-12,15H,4,8-9,13H2,1-3H3,(H,29,33)/t15-,25-/m0/s1.
What are the key properties of 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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide?
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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide is sourced from PubChem (CID 122683477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).