3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione

C36H42F2N8O3 — CID 174369144

About 3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione

3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione (PubChem CID 174369144) has the molecular formula C36H42F2N8O3 and a molecular weight of 672.78 g/mol. Its IUPAC name is 3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione
• PubChem CID: 174369144
• Molecular Formula: C36H42F2N8O3
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.33
• IUPAC Name: 3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione
• SMILES: CN(c1cccc(C2=CCN(C3CCC(n4cc(C(/C=C(\N)c5ccccc5O)=C(N)N)cn4)CC3)CC2(F)F)c1)C1CCC(=O)NC1=O
• InChI: InChI=1S/C36H42F2N8O3/c1-44(31-13-14-33(48)43-35(31)49)26-6-4-5-22(17-26)29-15-16-45(21-36(29,37)38)24-9-11-25(12-10-24)46-20-23(19-42-46)28(34(40)41)18-30(39)27-7-2-3-8-32(27)47/h2-8,15,17-20,24-25,31,47H,9-14,16,21,39-41H2,1H3,(H,43,48,49)/b30-18-
• InChIKey: KHHWSUKEZFATFX-YKQZZPSBSA-N
• XLogP: 3.93
• TPSA: 168.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione (CID 174369144) is 3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione is CN(c1cccc(C2=CCN(C3CCC(n4cc(C(/C=C(\N)c5ccccc5O)=C(N)N)cn4)CC3)CC2(F)F)c1)C1CCC(=O)NC1=O.

What is the InChIKey of 3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione?

The InChIKey is KHHWSUKEZFATFX-YKQZZPSBSA-N. The full InChI is InChI=1S/C36H42F2N8O3/c1-44(31-13-14-33(48)43-35(31)49)26-6-4-5-22(17-26)29-15-16-45(21-36(29,37)38)24-9-11-25(12-10-24)46-20-23(19-42-46)28(34(40)41)18-30(39)27-7-2-3-8-32(27)47/h2-8,15,17-20,24-25,31,47H,9-14,16,21,39-41H2,1H3,(H,43,48,49)/b30-18-.

What are the key properties of 3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione?

3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione has a molecular weight of 672.78 g/mol, XLogP of 3.93, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3,3-difluoro-1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]-2,6-dihydropyridin-4-yl]-N-methylanilino]piperidine-2,6-dione is sourced from PubChem (CID 174369144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).