N-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide

C24H29ClN4O — CID 141463737

IUPACN-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide
SMILESCC(C)c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nnc1Nc1cccc(Cl)c1
InChIInChI=1S/C24H29ClN4O/c1-13(2)20-12-21(28-29-23(20)26-19-5-3-4-18(25)11-19)24(30)27-22-16-7-14-6-15(9-16)10-17(22)8-14/h3-5,11-17,22H,6-10H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyLTIXXWGYVVFARV-UHFFFAOYSA-N
MW424.98 g/mol
LogP5.55
Rot. Bonds5

About N-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide

N-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide (PubChem CID 141463737) has the molecular formula C24H29ClN4O and a molecular weight of 424.98 g/mol. Its IUPAC name is N-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide
PubChem CID141463737
Molecular FormulaC24H29ClN4O
Molecular Weight424.98 g/mol
Exact Mass424.20
IUPAC NameN-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide
SMILESCC(C)c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nnc1Nc1cccc(Cl)c1
InChIInChI=1S/C24H29ClN4O/c1-13(2)20-12-21(28-29-23(20)26-19-5-3-4-18(25)11-19)24(30)27-22-16-7-14-6-15(9-16)10-17(22)8-14/h3-5,11-17,22H,6-10H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyLTIXXWGYVVFARV-UHFFFAOYSA-N
XLogP5.55
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.98
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide?
The IUPAC name of N-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide (CID 141463737) is N-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide?
The canonical SMILES for N-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide is CC(C)c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nnc1Nc1cccc(Cl)c1.
What is the InChIKey of N-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide?
The InChIKey is LTIXXWGYVVFARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O/c1-13(2)20-12-21(28-29-23(20)26-19-5-3-4-18(25)11-19)24(30)27-22-16-7-14-6-15(9-16)10-17(22)8-14/h3-5,11-17,22H,6-10H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide?
N-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide has a molecular weight of 424.98 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-6-(3-chloroanilino)-5-propan-2-ylpyridazine-3-carboxamide is sourced from PubChem (CID 141463737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).