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

C27H26F2N4O3 — CID 145217560

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

N-[(2R)-3-ethoxy-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 145217560) has the molecular formula C27H26F2N4O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is N-[(2R)-3-ethoxy-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-3-ethoxy-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• PubChem CID: 145217560
• Molecular Formula: C27H26F2N4O3
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.20
• IUPAC Name: N-[(2R)-3-ethoxy-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• SMILES: CCOC(CO)[C@@H](Cc1ccccn1)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C27H26F2N4O3/c1-2-36-25(16-34)23(14-19-6-3-4-13-30-19)31-27(35)20-7-5-8-21(29)26(20)24-15-22(32-33-24)17-9-11-18(28)12-10-17/h3-13,15,23,25,34H,2,14,16H2,1H3,(H,31,35)(H,32,33)/t23-,25?/m1/s1
• InChIKey: OGGDVYPSLVDMRZ-XQZUBTRRSA-N
• XLogP: 4.16
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-3-ethoxy-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (CID 145217560) is N-[(2R)-3-ethoxy-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

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

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

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

The InChIKey is OGGDVYPSLVDMRZ-XQZUBTRRSA-N. The full InChI is InChI=1S/C27H26F2N4O3/c1-2-36-25(16-34)23(14-19-6-3-4-13-30-19)31-27(35)20-7-5-8-21(29)26(20)24-15-22(32-33-24)17-9-11-18(28)12-10-17/h3-13,15,23,25,34H,2,14,16H2,1H3,(H,31,35)(H,32,33)/t23-,25?/m1/s1.

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

N-[(2R)-3-ethoxy-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 492.53 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-ethoxy-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 145217560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).