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

C23H24ClF3N6O — CID 145468565

IUPAC3-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine
SMILESCNc1cnccc1N1CCCCC1.Nc1ccc(-c2ncc(C(F)(F)F)cc2Cl)nc1C=O
InChIInChI=1S/C12H7ClF3N3O.C11H17N3/c13-7-3-6(12(14,15)16)4-18-11(7)9-2-1-8(17)10(5-20)19-9;1-12-10-9-13-6-5-11(10)14-7-3-2-4-8-14/h1-5H,17H2;5-6,9,12H,2-4,7-8H2,1H3
InChIKeyUVHBORQARJTEBR-UHFFFAOYSA-N
MW492.93 g/mol
LogP5.32
Rot. Bonds4

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

3-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine (PubChem CID 145468565) has the molecular formula C23H24ClF3N6O and a molecular weight of 492.93 g/mol. Its IUPAC name is 3-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine.

Molecular Properties

Compound Name3-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine
PubChem CID145468565
Molecular FormulaC23H24ClF3N6O
Molecular Weight492.93 g/mol
Exact Mass492.17
IUPAC Name3-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine
SMILESCNc1cnccc1N1CCCCC1.Nc1ccc(-c2ncc(C(F)(F)F)cc2Cl)nc1C=O
InChIInChI=1S/C12H7ClF3N3O.C11H17N3/c13-7-3-6(12(14,15)16)4-18-11(7)9-2-1-8(17)10(5-20)19-9;1-12-10-9-13-6-5-11(10)14-7-3-2-4-8-14/h1-5H,17H2;5-6,9,12H,2-4,7-8H2,1H3
InChIKeyUVHBORQARJTEBR-UHFFFAOYSA-N
XLogP5.32
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.93
LogP ≤ 55.32
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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine?
The IUPAC name of 3-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine (CID 145468565) is 3-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine.
What is the SMILES notation for 3-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine?
The canonical SMILES for 3-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine is CNc1cnccc1N1CCCCC1.Nc1ccc(-c2ncc(C(F)(F)F)cc2Cl)nc1C=O.
What is the InChIKey of 3-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine?
The InChIKey is UVHBORQARJTEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O.C11H17N3/c13-7-3-6(12(14,15)16)4-18-11(7)9-2-1-8(17)10(5-20)19-9;1-12-10-9-13-6-5-11(10)14-7-3-2-4-8-14/h1-5H,17H2;5-6,9,12H,2-4,7-8H2,1H3.
What are the key properties of 3-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine?
3-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine has a molecular weight of 492.93 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carbaldehyde;N-methyl-4-piperidin-1-ylpyridin-3-amine is sourced from PubChem (CID 145468565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).