N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide

C24H22F2N4O — CID 135287681

IUPACN-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide
SMILESCC(=O)Nc1ccnc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)c1
InChIInChI=1S/C24H22F2N4O/c1-13(31)28-14-8-10-27-20(11-14)24-9-7-16(23(24,2)3)15-12-19(29-30-22(15)24)21-17(25)5-4-6-18(21)26/h4-6,8,10-12,16H,7,9H2,1-3H3,(H,27,28,31)/t16-,24-/m0/s1
InChIKeyYLHDNIMUZSPXAW-FYSMJZIKSA-N
MW420.46 g/mol
LogP4.98
Rot. Bonds3

About N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide

N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide (PubChem CID 135287681) has the molecular formula C24H22F2N4O and a molecular weight of 420.46 g/mol. Its IUPAC name is N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide
PubChem CID135287681
Molecular FormulaC24H22F2N4O
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC NameN-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide
SMILESCC(=O)Nc1ccnc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)c1
InChIInChI=1S/C24H22F2N4O/c1-13(31)28-14-8-10-27-20(11-14)24-9-7-16(23(24,2)3)15-12-19(29-30-22(15)24)21-17(25)5-4-6-18(21)26/h4-6,8,10-12,16H,7,9H2,1-3H3,(H,27,28,31)/t16-,24-/m0/s1
InChIKeyYLHDNIMUZSPXAW-FYSMJZIKSA-N
XLogP4.98
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide with MolForge

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Related Compounds

N-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]acetamide
CID 135287244
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288053
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295987
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140673440
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044996
N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide
CID 139432514
2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide
CID 135288447
[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate
CID 122672724
2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide
CID 135287295
4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide
CID 135287563
6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyridine-2-sulfonamide
CID 135288399
5-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid
CID 139432571

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide?
The IUPAC name of N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide (CID 135287681) is N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide.
What is the SMILES notation for N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide?
The canonical SMILES for N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide is CC(=O)Nc1ccnc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)c1.
What is the InChIKey of N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide?
The InChIKey is YLHDNIMUZSPXAW-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H22F2N4O/c1-13(31)28-14-8-10-27-20(11-14)24-9-7-16(23(24,2)3)15-12-19(29-30-22(15)24)21-17(25)5-4-6-18(21)26/h4-6,8,10-12,16H,7,9H2,1-3H3,(H,27,28,31)/t16-,24-/m0/s1.
What are the key properties of N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide?
N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide has a molecular weight of 420.46 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide is sourced from PubChem (CID 135287681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).