3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide

C23H25BrFN5O4 — CID 171654551

About 3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide

3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide (PubChem CID 171654551) has the molecular formula C23H25BrFN5O4 and a molecular weight of 534.39 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
• PubChem CID: 171654551
• Molecular Formula: C23H25BrFN5O4
• Molecular Weight: 534.39 g/mol
• Exact Mass: 533.11
• IUPAC Name: 3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
• SMILES: Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)CCOc3c(F)cncc3Br)cn2)cc1
• InChI: InChI=1S/C23H25BrFN5O4/c1-16-3-5-18(6-4-16)33-10-8-29(2)22(32)15-30-14-17(11-27-30)28-21(31)7-9-34-23-19(24)12-26-13-20(23)25/h3-6,11-14H,7-10,15H2,1-2H3,(H,28,31)
• InChIKey: PJTUFTWLWUKYHH-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.39
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?

The IUPAC name of 3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide (CID 171654551) is 3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide.

What is the SMILES notation for 3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?

The canonical SMILES for 3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide is Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)CCOc3c(F)cncc3Br)cn2)cc1.

What is the InChIKey of 3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?

The InChIKey is PJTUFTWLWUKYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN5O4/c1-16-3-5-18(6-4-16)33-10-8-29(2)22(32)15-30-14-17(11-27-30)28-21(31)7-9-34-23-19(24)12-26-13-20(23)25/h3-6,11-14H,7-10,15H2,1-2H3,(H,28,31).

What are the key properties of 3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?

3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide has a molecular weight of 534.39 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 171654551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).