4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide

C21H23Cl2N3O2 — CID 11235490

IUPAC4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)cc1C1CC1
InChIInChI=1S/C21H23Cl2N3O2/c22-18-4-3-15(9-19(18)23)26-20-10-16(14-1-2-14)17(12-24-20)21(27)25-11-13-5-7-28-8-6-13/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,24,26)(H,25,27)
InChIKeyRIJPPXXYGWDYJW-UHFFFAOYSA-N
MW420.34 g/mol
LogP5.17
Rot. Bonds6

About 4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide

4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide (PubChem CID 11235490) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
PubChem CID11235490
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)cc1C1CC1
InChIInChI=1S/C21H23Cl2N3O2/c22-18-4-3-15(9-19(18)23)26-20-10-16(14-1-2-14)17(12-24-20)21(27)25-11-13-5-7-28-8-6-13/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,24,26)(H,25,27)
InChIKeyRIJPPXXYGWDYJW-UHFFFAOYSA-N
XLogP5.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide (CID 11235490) is 4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide is O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)cc1C1CC1.
What is the InChIKey of 4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The InChIKey is RIJPPXXYGWDYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c22-18-4-3-15(9-19(18)23)26-20-10-16(14-1-2-14)17(12-24-20)21(27)25-11-13-5-7-28-8-6-13/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,24,26)(H,25,27).
What are the key properties of 4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide has a molecular weight of 420.34 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-(3,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 11235490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).