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-pyridine-2-carboxamide

C26H26F2N4O2 — CID 134324620

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-pyridine-2-carboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1cccc(=O)[nH]1
InChIInChI=1S/C26H26F2N4O2/c1-4-32(24(34)19-9-6-10-21(33)29-19)14-26-12-11-16(25(26,2)3)15-13-20(30-31-23(15)26)22-17(27)7-5-8-18(22)28/h5-10,13,16H,4,11-12,14H2,1-3H3,(H,29,33)/t16-,26-/m0/s1
InChIKeyVUNQRVCNAHUZIR-QMTYFTJSSA-N
MW464.52 g/mol
LogP4.43
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-pyridine-2-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-pyridine-2-carboxamide (PubChem CID 134324620) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 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-pyridine-2-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-pyridine-2-carboxamide
PubChem CID134324620
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
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-pyridine-2-carboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1cccc(=O)[nH]1
InChIInChI=1S/C26H26F2N4O2/c1-4-32(24(34)19-9-6-10-21(33)29-19)14-26-12-11-16(25(26,2)3)15-13-20(30-31-23(15)26)22-17(27)7-5-8-18(22)28/h5-10,13,16H,4,11-12,14H2,1-3H3,(H,29,33)/t16-,26-/m0/s1
InChIKeyVUNQRVCNAHUZIR-QMTYFTJSSA-N
XLogP4.43
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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-pyridine-2-carboxamide with MolForge

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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-pyridine-2-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-pyridine-2-carboxamide (CID 134324620) 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-pyridine-2-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-pyridine-2-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-pyridine-2-carboxamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1cccc(=O)[nH]1.
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-pyridine-2-carboxamide?
The InChIKey is VUNQRVCNAHUZIR-QMTYFTJSSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-4-32(24(34)19-9-6-10-21(33)29-19)14-26-12-11-16(25(26,2)3)15-13-20(30-31-23(15)26)22-17(27)7-5-8-18(22)28/h5-10,13,16H,4,11-12,14H2,1-3H3,(H,29,33)/t16-,26-/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-pyridine-2-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-pyridine-2-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-pyridine-2-carboxamide is sourced from PubChem (CID 134324620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).