N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide

C28H33FN6O3S — CID 23646367

About N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide

N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide (PubChem CID 23646367) has the molecular formula C28H33FN6O3S and a molecular weight of 552.68 g/mol. Its IUPAC name is N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide
• PubChem CID: 23646367
• Molecular Formula: C28H33FN6O3S
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide
• SMILES: Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)Cc2ccc(F)cc2)Cc2cc(C#N)ccc21
• InChI: InChI=1S/C28H33FN6O3S/c1-28(2,3)32-27(36)17-35(39(37,38)18-20-5-8-23(29)9-6-20)24-12-22-11-21(13-30)7-10-26(22)34(15-24)16-25-14-31-19-33(25)4/h5-11,14,19,24H,12,15-18H2,1-4H3,(H,32,36)
• InChIKey: YQWVLANNJBATDL-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide?

The IUPAC name of N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide (CID 23646367) is N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide.

What is the SMILES notation for N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide?

The canonical SMILES for N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide is Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)Cc2ccc(F)cc2)Cc2cc(C#N)ccc21.

What is the InChIKey of N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide?

The InChIKey is YQWVLANNJBATDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O3S/c1-28(2,3)32-27(36)17-35(39(37,38)18-20-5-8-23(29)9-6-20)24-12-22-11-21(13-30)7-10-26(22)34(15-24)16-25-14-31-19-33(25)4/h5-11,14,19,24H,12,15-18H2,1-4H3,(H,32,36).

What are the key properties of N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide?

N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide has a molecular weight of 552.68 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-[(4-fluorophenyl)methylsulfonyl]amino]acetamide is sourced from PubChem (CID 23646367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).