(2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide

C51H52N14O3S — CID 144886135

About (2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide

(2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide (PubChem CID 144886135) has the molecular formula C51H52N14O3S and a molecular weight of 941.14 g/mol. Its IUPAC name is (2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide
• PubChem CID: 144886135
• Molecular Formula: C51H52N14O3S
• Molecular Weight: 941.14 g/mol
• Exact Mass: 940.41
• IUPAC Name: (2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC[C@@H](NC(=O)/C=C/C=C/S(=O)(=O)N[C@H]6CCC[C@H](n7cc(-c8cnc(-c9cccc(-c%10cnn(C)c%10)c9)nc8)cn7)C6)C5)c4)cn3)c2)cn1
• InChI: InChI=1S/C51H52N14O3S/c1-62-31-41(27-56-62)35-9-5-11-37(19-35)50-52-23-39(24-53-50)43-29-58-64(33-43)47-15-7-13-45(21-47)60-49(66)17-3-4-18-69(67,68)61-46-14-8-16-48(22-46)65-34-44(30-59-65)40-25-54-51(55-26-40)38-12-6-10-36(20-38)42-28-57-63(2)32-42/h3-6,9-12,17-20,23-34,45-48,61H,7-8,13-16,21-22H2,1-2H3,(H,60,66)/b17-3+,18-4+/t45-,46+,47?,48+/m1/s1
• InChIKey: BOORFTZNZDWRTQ-SUXKSGKHSA-N
• XLogP: 7.90
• TPSA: 198.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.14
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide?

The IUPAC name of (2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide (CID 144886135) is (2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide.

What is the SMILES notation for (2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide?

The canonical SMILES for (2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC[C@@H](NC(=O)/C=C/C=C/S(=O)(=O)N[C@H]6CCC[C@H](n7cc(-c8cnc(-c9cccc(-c%10cnn(C)c%10)c9)nc8)cn7)C6)C5)c4)cn3)c2)cn1.

What is the InChIKey of (2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide?

The InChIKey is BOORFTZNZDWRTQ-SUXKSGKHSA-N. The full InChI is InChI=1S/C51H52N14O3S/c1-62-31-41(27-56-62)35-9-5-11-37(19-35)50-52-23-39(24-53-50)43-29-58-64(33-43)47-15-7-13-45(21-47)60-49(66)17-3-4-18-69(67,68)61-46-14-8-16-48(22-46)65-34-44(30-59-65)40-25-54-51(55-26-40)38-12-6-10-36(20-38)42-28-57-63(2)32-42/h3-6,9-12,17-20,23-34,45-48,61H,7-8,13-16,21-22H2,1-2H3,(H,60,66)/b17-3+,18-4+/t45-,46+,47?,48+/m1/s1.

What are the key properties of (2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide?

(2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide has a molecular weight of 941.14 g/mol, XLogP of 7.90, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]-5-[[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]sulfamoyl]penta-2,4-dienamide is sourced from PubChem (CID 144886135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).