2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide

C27H26ClFN4O3 — CID 135138011

About 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide

2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide (PubChem CID 135138011) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
• PubChem CID: 135138011
• Molecular Formula: C27H26ClFN4O3
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.17
• IUPAC Name: 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
• SMILES: CCOC[C@@H](O)[C@@H](Cc1ccccn1)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(Cl)cc2)n[nH]1
• InChI: InChI=1S/C27H26ClFN4O3/c1-2-36-16-25(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: BLBXSCJOKSKEJC-ILBGXUMGSA-N
• XLogP: 4.67
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide (CID 135138011) is 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?

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

What is the InChIKey of 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?

The InChIKey is BLBXSCJOKSKEJC-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c1-2-36-16-25(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 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?

2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide has a molecular weight of 508.98 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 135138011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).