(8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

C24H20FN5O — CID 134545457

IUPAC(8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC1(C)[C@@H]2CCC1(C(=O)Nc1ccc(C#N)cn1)c1nnc(-c3ccccc3F)cc12
InChIInChI=1S/C24H20FN5O/c1-23(2)17-9-10-24(23,22(31)28-20-8-7-14(12-26)13-27-20)21-16(17)11-19(29-30-21)15-5-3-4-6-18(15)25/h3-8,11,13,17H,9-10H2,1-2H3,(H,27,28,31)/t17-,24?/m1/s1
InChIKeyGPAOAERZQCVVJA-BPNWFJGMSA-N
MW413.46 g/mol
LogP4.34
Rot. Bonds3

About (8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

(8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (PubChem CID 134545457) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is (8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name(8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID134545457
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC Name(8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC1(C)[C@@H]2CCC1(C(=O)Nc1ccc(C#N)cn1)c1nnc(-c3ccccc3F)cc12
InChIInChI=1S/C24H20FN5O/c1-23(2)17-9-10-24(23,22(31)28-20-8-7-14(12-26)13-27-20)21-16(17)11-19(29-30-21)15-5-3-4-6-18(15)25/h3-8,11,13,17H,9-10H2,1-2H3,(H,27,28,31)/t17-,24?/m1/s1
InChIKeyGPAOAERZQCVVJA-BPNWFJGMSA-N
XLogP4.34
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide with MolForge

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Related Compounds

(8S)-5-(2-fluorophenyl)-11,11-dimethyl-N-(2-methylpropyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 134545770
(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 118044731
2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile
CID 118044743
N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid
CID 123526075
2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
CID 122683680
N-(5-cyano-2-pyridinyl)-1-methylcyclohexane-1-carboxamide
CID 102609120
methyl (8R,10R)-5-(2-fluorophenyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylate
CID 118044848
N-(5-cyano-2-pyridinyl)-1-phenylcyclopropane-1-carboxamide
CID 62880545
azetidin-1-yl-[(8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 134545402
(1S,8S)-5-(2-fluorophenyl)-1-(2-methoxyethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044682
(1S,8S)-N-cyclobutyl-5-(2,6-difluorophenyl)-N,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 118044856
4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834892

Frequently Asked Questions

What is the IUPAC name of (8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The IUPAC name of (8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (CID 134545457) is (8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.
What is the SMILES notation for (8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The canonical SMILES for (8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is CC1(C)[C@@H]2CCC1(C(=O)Nc1ccc(C#N)cn1)c1nnc(-c3ccccc3F)cc12.
What is the InChIKey of (8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The InChIKey is GPAOAERZQCVVJA-BPNWFJGMSA-N. The full InChI is InChI=1S/C24H20FN5O/c1-23(2)17-9-10-24(23,22(31)28-20-8-7-14(12-26)13-27-20)21-16(17)11-19(29-30-21)15-5-3-4-6-18(15)25/h3-8,11,13,17H,9-10H2,1-2H3,(H,27,28,31)/t17-,24?/m1/s1.
What are the key properties of (8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
(8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 134545457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).