N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C26H32F2N4O2 — CID 11511133

About N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 11511133) has the molecular formula C26H32F2N4O2 and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 11511133
• Molecular Formula: C26H32F2N4O2
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.25
• IUPAC Name: N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1CCN(CC#N)c2ccc(C(C)C)cc21
• InChI: InChI=1S/C26H32F2N4O2/c1-16(2)19-4-5-25-22(13-19)23(6-8-32(25)9-7-29)30-15-26(34)24(31-17(3)33)12-18-10-20(27)14-21(28)11-18/h4-5,10-11,13-14,16,23-24,26,30,34H,6,8-9,12,15H2,1-3H3,(H,31,33)
• InChIKey: JSLWDFXWISKUKK-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 88.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 11511133) is N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1CCN(CC#N)c2ccc(C(C)C)cc21.

What is the InChIKey of N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is JSLWDFXWISKUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O2/c1-16(2)19-4-5-25-22(13-19)23(6-8-32(25)9-7-29)30-15-26(34)24(31-17(3)33)12-18-10-20(27)14-21(28)11-18/h4-5,10-11,13-14,16,23-24,26,30,34H,6,8-9,12,15H2,1-3H3,(H,31,33).

What are the key properties of N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 470.56 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-(cyanomethyl)-6-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 11511133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).