2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide

C26H31F2N5O2 — CID 134324601

IUPAC2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)C1CCCN1C(N)=O
InChIInChI=1S/C26H31F2N5O2/c1-4-32(23(34)20-9-6-12-33(20)24(29)35)14-26-11-10-16(25(26,2)3)15-13-19(30-31-22(15)26)21-17(27)7-5-8-18(21)28/h5,7-8,13,16,20H,4,6,9-12,14H2,1-3H3,(H2,29,35)/t16-,20?,26-/m0/s1
InChIKeyHINFFYKJNINJIQ-SAGNJFTKSA-N
MW483.56 g/mol
LogP3.97
Rot. Bonds5

About 2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide

2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide (PubChem CID 134324601) has the molecular formula C26H31F2N5O2 and a molecular weight of 483.56 g/mol. Its IUPAC name is 2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide
PubChem CID134324601
Molecular FormulaC26H31F2N5O2
Molecular Weight483.56 g/mol
Exact Mass483.24
IUPAC Name2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)C1CCCN1C(N)=O
InChIInChI=1S/C26H31F2N5O2/c1-4-32(23(34)20-9-6-12-33(20)24(29)35)14-26-11-10-16(25(26,2)3)15-13-19(30-31-22(15)26)21-17(27)7-5-8-18(21)28/h5,7-8,13,16,20H,4,6,9-12,14H2,1-3H3,(H2,29,35)/t16-,20?,26-/m0/s1
InChIKeyHINFFYKJNINJIQ-SAGNJFTKSA-N
XLogP3.97
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide (CID 134324601) is 2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)C1CCCN1C(N)=O.
What is the InChIKey of 2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide?
The InChIKey is HINFFYKJNINJIQ-SAGNJFTKSA-N. The full InChI is InChI=1S/C26H31F2N5O2/c1-4-32(23(34)20-9-6-12-33(20)24(29)35)14-26-11-10-16(25(26,2)3)15-13-19(30-31-22(15)26)21-17(27)7-5-8-18(21)28/h5,7-8,13,16,20H,4,6,9-12,14H2,1-3H3,(H2,29,35)/t16-,20?,26-/m0/s1.
What are the key properties of 2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide?
2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide has a molecular weight of 483.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-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]-2-N-ethylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 134324601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).