N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

C₅₂H₆₀F₄N₈O₄ — CID 162084132

About N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 162084132) has the molecular formula C₅₂H₆₀F₄N₈O₄ and a molecular weight of 937.10 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 162084132
• Molecular Formula: C₅₂H₆₀F₄N₈O₄
• Molecular Weight: 937.10 g/mol
• Exact Mass: 936.47
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CCC1CC1(NCC(O)C(Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(-n2cccn2)c1.CCC1CC1(NCC(O)C(Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(-n2cccn2)c1
• InChI: InChI=1S/2C26H30F2N4O2/c2*1-3-19-15-26(19,20-6-4-7-23(13-20)32-9-5-8-30-32)29-16-25(34)24(31-17(2)33)12-18-10-21(27)14-22(28)11-18/h2*4-11,13-14,19,24-25,29,34H,3,12,15-16H2,1-2H3,(H,31,33)
• InChIKey: ZCSSYVRHNGJLPX-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 158.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.10
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 162084132) is N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is CCC1CC1(NCC(O)C(Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(-n2cccn2)c1.CCC1CC1(NCC(O)C(Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(-n2cccn2)c1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

The InChIKey is ZCSSYVRHNGJLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H30F2N4O2/c2*1-3-19-15-26(19,20-6-4-7-23(13-20)32-9-5-8-30-32)29-16-25(34)24(31-17(2)33)12-18-10-21(27)14-22(28)11-18/h2*4-11,13-14,19,24-25,29,34H,3,12,15-16H2,1-2H3,(H,31,33).

What are the key properties of N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 937.10 g/mol, XLogP of 6.95, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 162084132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162084132 — identifiers, structure, computed properties (public domain)

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