4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid

C24H30N4O3 — CID 154904662

IUPAC4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid
SMILESCC(C)(C)C(CN1CCCC1)NC(=O)c1ccc(-c2cc(C#N)ccn2)cc1.O=CO
InChIInChI=1S/C23H28N4O.CH2O2/c1-23(2,3)21(16-27-12-4-5-13-27)26-22(28)19-8-6-18(7-9-19)20-14-17(15-24)10-11-25-20;2-1-3/h6-11,14,21H,4-5,12-13,16H2,1-3H3,(H,26,28);1H,(H,2,3)
InChIKeyXKLULOIAVGNDIM-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.56
Rot. Bonds5

About 4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid

4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid (PubChem CID 154904662) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid.

Molecular Properties

Compound Name4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid
PubChem CID154904662
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid
SMILESCC(C)(C)C(CN1CCCC1)NC(=O)c1ccc(-c2cc(C#N)ccn2)cc1.O=CO
InChIInChI=1S/C23H28N4O.CH2O2/c1-23(2,3)21(16-27-12-4-5-13-27)26-22(28)19-8-6-18(7-9-19)20-14-17(15-24)10-11-25-20;2-1-3/h6-11,14,21H,4-5,12-13,16H2,1-3H3,(H,26,28);1H,(H,2,3)
InChIKeyXKLULOIAVGNDIM-UHFFFAOYSA-N
XLogP3.56
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid?
The IUPAC name of 4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid (CID 154904662) is 4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid.
What is the SMILES notation for 4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid?
The canonical SMILES for 4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid is CC(C)(C)C(CN1CCCC1)NC(=O)c1ccc(-c2cc(C#N)ccn2)cc1.O=CO.
What is the InChIKey of 4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid?
The InChIKey is XKLULOIAVGNDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.CH2O2/c1-23(2,3)21(16-27-12-4-5-13-27)26-22(28)19-8-6-18(7-9-19)20-14-17(15-24)10-11-25-20;2-1-3/h6-11,14,21H,4-5,12-13,16H2,1-3H3,(H,26,28);1H,(H,2,3).
What are the key properties of 4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid?
4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid has a molecular weight of 422.53 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-pyridinyl)-N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide;formic acid is sourced from PubChem (CID 154904662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).