N-[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]methanesulfonamide

C23H22F2N4O2S — CID 135287474

IUPACN-[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]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(c1cccc(NS(C)(=O)=O)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C23H22F2N4O2S/c1-22(2)14-10-11-23(22,18-8-5-9-19(26-18)29-32(3,30)31)21-13(14)12-17(27-28-21)20-15(24)6-4-7-16(20)25/h4-9,12,14H,10-11H2,1-3H3,(H,26,29)/t14-,23+/m0/s1
InChIKeySVVNFBUKRFAWJP-LFVRLGFBSA-N
MW456.52 g/mol
LogP4.39
Rot. Bonds4

About N-[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]methanesulfonamide

N-[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]methanesulfonamide (PubChem CID 135287474) has the molecular formula C23H22F2N4O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[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]methanesulfonamide.

Molecular Properties

Compound NameN-[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]methanesulfonamide
PubChem CID135287474
Molecular FormulaC23H22F2N4O2S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC NameN-[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]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(c1cccc(NS(C)(=O)=O)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C23H22F2N4O2S/c1-22(2)14-10-11-23(22,18-8-5-9-19(26-18)29-32(3,30)31)21-13(14)12-17(27-28-21)20-15(24)6-4-7-16(20)25/h4-9,12,14H,10-11H2,1-3H3,(H,26,29)/t14-,23+/m0/s1
InChIKeySVVNFBUKRFAWJP-LFVRLGFBSA-N
XLogP4.39
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[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]methanesulfonamide 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
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
N-[5-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]methanesulfonamide
CID 142341291
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]-6-methylpyrimidin-2-amine
CID 135287405
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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
CID 135287956
N-[4-[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]pyrazin-2-yl]pyrimidin-2-yl]methanesulfonamide
CID 139432081
(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]propane-2-sulfonamide
CID 139432153
6-[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]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine
CID 162236379
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
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]pyrimidine-2-carboxylic acid
CID 139432573

Frequently Asked Questions

What is the IUPAC name of N-[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]methanesulfonamide?
The IUPAC name of N-[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]methanesulfonamide (CID 135287474) is N-[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]methanesulfonamide.
What is the SMILES notation for N-[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]methanesulfonamide?
The canonical SMILES for N-[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]methanesulfonamide is CC1(C)[C@H]2CC[C@@]1(c1cccc(NS(C)(=O)=O)n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of N-[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]methanesulfonamide?
The InChIKey is SVVNFBUKRFAWJP-LFVRLGFBSA-N. The full InChI is InChI=1S/C23H22F2N4O2S/c1-22(2)14-10-11-23(22,18-8-5-9-19(26-18)29-32(3,30)31)21-13(14)12-17(27-28-21)20-15(24)6-4-7-16(20)25/h4-9,12,14H,10-11H2,1-3H3,(H,26,29)/t14-,23+/m0/s1.
What are the key properties of N-[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]methanesulfonamide?
N-[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]methanesulfonamide has a molecular weight of 456.52 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]methanesulfonamide is sourced from PubChem (CID 135287474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).