3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide

C24H22F2N4O3S — CID 135138692

About 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide

3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide (PubChem CID 135138692) has the molecular formula C24H22F2N4O3S and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide
• PubChem CID: 135138692
• Molecular Formula: C24H22F2N4O3S
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.14
• IUPAC Name: 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide
• SMILES: CO[C@H](CO)[C@@H](Cc1cscn1)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C24H22F2N4O3S/c1-33-22(11-31)20(9-16-12-34-13-27-16)28-24(32)17-3-2-4-18(26)23(17)21-10-19(29-30-21)14-5-7-15(25)8-6-14/h2-8,10,12-13,20,22,31H,9,11H2,1H3,(H,28,32)(H,29,30)/t20-,22-/m1/s1
• InChIKey: XDZFWHHZUNVFDD-IFMALSPDSA-N
• XLogP: 3.83
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide?

The IUPAC name of 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide (CID 135138692) is 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide.

What is the SMILES notation for 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide?

The canonical SMILES for 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide is CO[C@H](CO)[C@@H](Cc1cscn1)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1.

What is the InChIKey of 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide?

The InChIKey is XDZFWHHZUNVFDD-IFMALSPDSA-N. The full InChI is InChI=1S/C24H22F2N4O3S/c1-33-22(11-31)20(9-16-12-34-13-27-16)28-24(32)17-3-2-4-18(26)23(17)21-10-19(29-30-21)14-5-7-15(25)8-6-14/h2-8,10,12-13,20,22,31H,9,11H2,1H3,(H,28,32)(H,29,30)/t20-,22-/m1/s1.

What are the key properties of 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide?

3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide has a molecular weight of 484.53 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide is sourced from PubChem (CID 135138692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).