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

C27H31FN6O3S — CID 11272656

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

N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(4-fluorophenyl)sulfonylamino]acetamide (PubChem CID 11272656) has the molecular formula C27H31FN6O3S and a molecular weight of 538.65 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)sulfonylamino]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)sulfonylamino]acetamide
• PubChem CID: 11272656
• Molecular Formula: C27H31FN6O3S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(4-fluorophenyl)sulfonylamino]acetamide
• SMILES: Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)Cc2cc(C#N)ccc21
• InChI: InChI=1S/C27H31FN6O3S/c1-27(2,3)31-26(35)17-34(38(36,37)24-8-6-21(28)7-9-24)22-12-20-11-19(13-29)5-10-25(20)33(15-22)16-23-14-30-18-32(23)4/h5-11,14,18,22H,12,15-17H2,1-4H3,(H,31,35)
• InChIKey: GKDUCVUJDGMMBX-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	2.97
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)sulfonylamino]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)sulfonylamino]acetamide (CID 11272656) is N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(4-fluorophenyl)sulfonylamino]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)sulfonylamino]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)sulfonylamino]acetamide is Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(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)sulfonylamino]acetamide?

The InChIKey is GKDUCVUJDGMMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c1-27(2,3)31-26(35)17-34(38(36,37)24-8-6-21(28)7-9-24)22-12-20-11-19(13-29)5-10-25(20)33(15-22)16-23-14-30-18-32(23)4/h5-11,14,18,22H,12,15-17H2,1-4H3,(H,31,35).

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)sulfonylamino]acetamide?

N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(4-fluorophenyl)sulfonylamino]acetamide has a molecular weight of 538.65 g/mol, XLogP of 2.97, 7 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)sulfonylamino]acetamide is sourced from PubChem (CID 11272656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).