3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

C25H21ClF2N4O2 — CID 145217801

About 3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 145217801) has the molecular formula C25H21ClF2N4O2 and a molecular weight of 482.92 g/mol. Its IUPAC name is 3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• PubChem CID: 145217801
• Molecular Formula: C25H21ClF2N4O2
• Molecular Weight: 482.92 g/mol
• Exact Mass: 482.13
• IUPAC Name: 3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• SMILES: O=C(NC(Cc1ccccn1)[C@H](F)CO)c1cccc(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C25H21ClF2N4O2/c26-19-6-3-5-18(24(19)23-13-21(31-32-23)15-7-9-16(27)10-8-15)25(34)30-22(20(28)14-33)12-17-4-1-2-11-29-17/h1-11,13,20,22,33H,12,14H2,(H,30,34)(H,31,32)/t20-,22?/m1/s1
• InChIKey: UUMAPWWWBUZVKX-PSDZMVHGSA-N
• XLogP: 4.60
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.92
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The IUPAC name of 3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (CID 145217801) is 3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The canonical SMILES for 3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is O=C(NC(Cc1ccccn1)[C@H](F)CO)c1cccc(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1.

What is the InChIKey of 3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The InChIKey is UUMAPWWWBUZVKX-PSDZMVHGSA-N. The full InChI is InChI=1S/C25H21ClF2N4O2/c26-19-6-3-5-18(24(19)23-13-21(31-32-23)15-7-9-16(27)10-8-15)25(34)30-22(20(28)14-33)12-17-4-1-2-11-29-17/h1-11,13,20,22,33H,12,14H2,(H,30,34)(H,31,32)/t20-,22?/m1/s1.

What are the key properties of 3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 482.92 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 145217801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).