3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine

C23H25F3N6O — CID 145468783

IUPAC3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine
SMILESCNc1cnccc1N1CCCCC1.Nc1ccc(-c2ccc(C(F)(F)F)cn2)nc1C=O
InChIInChI=1S/C12H8F3N3O.C11H17N3/c13-12(14,15)7-1-3-9(17-5-7)10-4-2-8(16)11(6-19)18-10;1-12-10-9-13-6-5-11(10)14-7-3-2-4-8-14/h1-6H,16H2;5-6,9,12H,2-4,7-8H2,1H3
InChIKeySEKOWUQYWFPWEG-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.67
Rot. Bonds4

About 3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine

3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine (PubChem CID 145468783) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine.

Molecular Properties

Compound Name3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine
PubChem CID145468783
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine
SMILESCNc1cnccc1N1CCCCC1.Nc1ccc(-c2ccc(C(F)(F)F)cn2)nc1C=O
InChIInChI=1S/C12H8F3N3O.C11H17N3/c13-12(14,15)7-1-3-9(17-5-7)10-4-2-8(16)11(6-19)18-10;1-12-10-9-13-6-5-11(10)14-7-3-2-4-8-14/h1-6H,16H2;5-6,9,12H,2-4,7-8H2,1H3
InChIKeySEKOWUQYWFPWEG-UHFFFAOYSA-N
XLogP4.67
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine?
The IUPAC name of 3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine (CID 145468783) is 3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine.
What is the SMILES notation for 3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine?
The canonical SMILES for 3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine is CNc1cnccc1N1CCCCC1.Nc1ccc(-c2ccc(C(F)(F)F)cn2)nc1C=O.
What is the InChIKey of 3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine?
The InChIKey is SEKOWUQYWFPWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O.C11H17N3/c13-12(14,15)7-1-3-9(17-5-7)10-4-2-8(16)11(6-19)18-10;1-12-10-9-13-6-5-11(10)14-7-3-2-4-8-14/h1-6H,16H2;5-6,9,12H,2-4,7-8H2,1H3.
What are the key properties of 3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine?
3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine has a molecular weight of 458.49 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine is sourced from PubChem (CID 145468783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).