3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C44H47F3N14O6S2 — CID 157062393

About 3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 157062393) has the molecular formula C44H47F3N14O6S2 and a molecular weight of 989.08 g/mol. Its IUPAC name is 3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• PubChem CID: 157062393
• Molecular Formula: C44H47F3N14O6S2
• Molecular Weight: 989.08 g/mol
• Exact Mass: 988.32
• IUPAC Name: 3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• SMILES: CC(C)Sc1cc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(SC(F)(F)F)c(C#N)cn3)nc2C=O)C(=O)C1
• InChI: InChI=1S/C23H27N7O3S.C21H20F3N7O3S/c1-15(2)34-19-9-20(25-11-17(19)10-24)27-23(33)29(4)21-6-5-16(18(14-31)26-21)12-30-8-7-28(3)13-22(30)32;1-29-5-6-31(19(33)11-29)10-13-3-4-18(27-15(13)12-32)30(2)20(34)28-17-7-16(35-21(22,23)24)14(8-25)9-26-17/h5-6,9,11,14-15H,7-8,12-13H2,1-4H3,(H,25,27,33);3-4,7,9,12H,5-6,10-11H2,1-2H3,(H,26,28,34)
• InChIKey: ABMAZQZWIHKSTK-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 245.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.08
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The IUPAC name of 3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 157062393) is 3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

What is the SMILES notation for 3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The canonical SMILES for 3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is CC(C)Sc1cc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(SC(F)(F)F)c(C#N)cn3)nc2C=O)C(=O)C1.

What is the InChIKey of 3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The InChIKey is ABMAZQZWIHKSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S.C21H20F3N7O3S/c1-15(2)34-19-9-20(25-11-17(19)10-24)27-23(33)29(4)21-6-5-16(18(14-31)26-21)12-30-8-7-28(3)13-22(30)32;1-29-5-6-31(19(33)11-29)10-13-3-4-18(27-15(13)12-32)30(2)20(34)28-17-7-16(35-21(22,23)24)14(8-25)9-26-17/h5-6,9,11,14-15H,7-8,12-13H2,1-4H3,(H,25,27,33);3-4,7,9,12H,5-6,10-11H2,1-2H3,(H,26,28,34).

What are the key properties of 3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 989.08 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-cyano-4-propan-2-ylsulfanyl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 157062393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).