4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide

C22H26FN3O2 — CID 135350898

IUPAC4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(C2CC2)c(-c2ccc(F)nc2)c1)C(C)(C)C
InChIInChI=1S/C22H26FN3O2/c1-22(2,3)19(21(28)24-4)26-20(27)14-7-9-16(13-5-6-13)17(11-14)15-8-10-18(23)25-12-15/h7-13,19H,5-6H2,1-4H3,(H,24,28)(H,26,27)/t19-/m1/s1
InChIKeyMAENBRHRHUSLFG-LJQANCHMSA-N
MW383.47 g/mol
LogP3.66
Rot. Bonds5

About 4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide

4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide (PubChem CID 135350898) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide
PubChem CID135350898
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(C2CC2)c(-c2ccc(F)nc2)c1)C(C)(C)C
InChIInChI=1S/C22H26FN3O2/c1-22(2,3)19(21(28)24-4)26-20(27)14-7-9-16(13-5-6-13)17(11-14)15-8-10-18(23)25-12-15/h7-13,19H,5-6H2,1-4H3,(H,24,28)(H,26,27)/t19-/m1/s1
InChIKeyMAENBRHRHUSLFG-LJQANCHMSA-N
XLogP3.66
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide?
The IUPAC name of 4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide (CID 135350898) is 4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide.
What is the SMILES notation for 4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide?
The canonical SMILES for 4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide is CNC(=O)[C@@H](NC(=O)c1ccc(C2CC2)c(-c2ccc(F)nc2)c1)C(C)(C)C.
What is the InChIKey of 4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide?
The InChIKey is MAENBRHRHUSLFG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-22(2,3)19(21(28)24-4)26-20(27)14-7-9-16(13-5-6-13)17(11-14)15-8-10-18(23)25-12-15/h7-13,19H,5-6H2,1-4H3,(H,24,28)(H,26,27)/t19-/m1/s1.
What are the key properties of 4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide?
4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide has a molecular weight of 383.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(6-fluoro-3-pyridinyl)benzamide is sourced from PubChem (CID 135350898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).