N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide

C26H23F5N4O5S — CID 122485755

About N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide

N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide (PubChem CID 122485755) has the molecular formula C26H23F5N4O5S and a molecular weight of 598.55 g/mol. Its IUPAC name is N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide
• PubChem CID: 122485755
• Molecular Formula: C26H23F5N4O5S
• Molecular Weight: 598.55 g/mol
• Exact Mass: 598.13
• IUPAC Name: N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide
• SMILES: O=C(C[C@@H]1CCc2cc(C(O)(CF)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)NNC(=O)c1ccncc1
• InChI: InChI=1S/C26H23F5N4O5S/c27-15-25(38,26(29,30)31)18-2-8-22-17(13-18)1-5-20(35(22)41(39,40)21-6-3-19(28)4-7-21)14-23(36)33-34-24(37)16-9-11-32-12-10-16/h2-4,6-13,20,38H,1,5,14-15H2,(H,33,36)(H,34,37)/t20-,25?/m0/s1
• InChIKey: GAXODMNPFBXHNL-JINQPTGOSA-N
• XLogP: 3.30
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide?

The IUPAC name of N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide (CID 122485755) is N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide.

What is the SMILES notation for N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide?

The canonical SMILES for N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide is O=C(C[C@@H]1CCc2cc(C(O)(CF)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)NNC(=O)c1ccncc1.

What is the InChIKey of N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide?

The InChIKey is GAXODMNPFBXHNL-JINQPTGOSA-N. The full InChI is InChI=1S/C26H23F5N4O5S/c27-15-25(38,26(29,30)31)18-2-8-22-17(13-18)1-5-20(35(22)41(39,40)21-6-3-19(28)4-7-21)14-23(36)33-34-24(37)16-9-11-32-12-10-16/h2-4,6-13,20,38H,1,5,14-15H2,(H,33,36)(H,34,37)/t20-,25?/m0/s1.

What are the key properties of N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide?

N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide has a molecular weight of 598.55 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]pyridine-4-carbohydrazide is sourced from PubChem (CID 122485755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).