4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide

C28H26Cl2FN5O3 — CID 58784602

About 4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide

4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 58784602) has the molecular formula C28H26Cl2FN5O3 and a molecular weight of 570.45 g/mol. Its IUPAC name is 4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 58784602
• Molecular Formula: C28H26Cl2FN5O3
• Molecular Weight: 570.45 g/mol
• Exact Mass: 569.14
• IUPAC Name: 4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1F)NC(=O)CCCOc1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H26Cl2FN5O3/c1-32-28(38)25(14-18-6-2-3-8-23(18)31)34-26(37)9-5-13-39-27-16-24(19-7-4-12-33-17-19)35-36(27)20-10-11-21(29)22(30)15-20/h2-4,6-8,10-12,15-17,25H,5,9,13-14H2,1H3,(H,32,38)(H,34,37)/t25-/m0/s1
• InChIKey: XWEOZUYDBSKICL-VWLOTQADSA-N
• XLogP: 5.01
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.45
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide?

The IUPAC name of 4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 58784602) is 4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for 4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for 4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)[C@H](Cc1ccccc1F)NC(=O)CCCOc1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide?

The InChIKey is XWEOZUYDBSKICL-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26Cl2FN5O3/c1-32-28(38)25(14-18-6-2-3-8-23(18)31)34-26(37)9-5-13-39-27-16-24(19-7-4-12-33-17-19)35-36(27)20-10-11-21(29)22(30)15-20/h2-4,6-8,10-12,15-17,25H,5,9,13-14H2,1H3,(H,32,38)(H,34,37)/t25-/m0/s1.

What are the key properties of 4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide?

4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 570.45 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 58784602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).