[2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone

C23H24F3N5O — CID 134426968

IUPAC[2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
SMILES[H]/N=C(\c1cccc(C)n1)N1CC2CCCC(/C1=N\[H])N2C(=O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C23H24F3N5O/c1-13-6-3-10-18(29-13)20(27)30-12-15-7-4-11-19(21(30)28)31(15)22(32)16-8-5-9-17(14(16)2)23(24,25)26/h3,5-6,8-10,15,19,27-28H,4,7,11-12H2,1-2H3/b27-20+,28-21+
InChIKeyKJRPDINLOYXFFM-KUKFKUQFSA-N
MW443.47 g/mol
LogP4.40
Rot. Bonds2

About [2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone

[2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone (PubChem CID 134426968) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is [2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
PubChem CID134426968
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name[2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
SMILES[H]/N=C(\c1cccc(C)n1)N1CC2CCCC(/C1=N\[H])N2C(=O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C23H24F3N5O/c1-13-6-3-10-18(29-13)20(27)30-12-15-7-4-11-19(21(30)28)31(15)22(32)16-8-5-9-17(14(16)2)23(24,25)26/h3,5-6,8-10,15,19,27-28H,4,7,11-12H2,1-2H3/b27-20+,28-21+
InChIKeyKJRPDINLOYXFFM-KUKFKUQFSA-N
XLogP4.40
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone (CID 134426968) is [2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone is [H]/N=C(\c1cccc(C)n1)N1CC2CCCC(/C1=N\[H])N2C(=O)c1cccc(C(F)(F)F)c1C.
What is the InChIKey of [2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is KJRPDINLOYXFFM-KUKFKUQFSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-13-6-3-10-18(29-13)20(27)30-12-15-7-4-11-19(21(30)28)31(15)22(32)16-8-5-9-17(14(16)2)23(24,25)26/h3,5-6,8-10,15,19,27-28H,4,7,11-12H2,1-2H3/b27-20+,28-21+.
What are the key properties of [2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone?
[2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 443.47 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134426968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).