N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C45H47ClFN11O4S — CID 166112020

About N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 166112020) has the molecular formula C45H47ClFN11O4S and a molecular weight of 892.46 g/mol. Its IUPAC name is N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• PubChem CID: 166112020
• Molecular Formula: C45H47ClFN11O4S
• Molecular Weight: 892.46 g/mol
• Exact Mass: 891.32
• IUPAC Name: N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• SMILES: CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NCCCCCCNC(=O)c5ccc(N6C(=S)N(c7cnc(C#N)c(Cl)c7)C(=O)C6(C)C)cc5F)nc4)CC3)cc2[nH]c1=O
• InChI: InChI=1S/C45H47ClFN11O4S/c1-4-29-20-37-38(54-40(29)59)19-28(24-51-37)27-55-15-17-56(18-16-55)31-10-12-36(52-25-31)42(61)50-14-8-6-5-7-13-49-41(60)33-11-9-30(22-35(33)47)58-44(63)57(43(62)45(58,2)3)32-21-34(46)39(23-48)53-26-32/h9-12,19-22,24-26H,4-8,13-18,27H2,1-3H3,(H,49,60)(H,50,61)(H,54,59)
• InChIKey: IJFZOYQMBPPVIM-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 183.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.46
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 166112020) is N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NCCCCCCNC(=O)c5ccc(N6C(=S)N(c7cnc(C#N)c(Cl)c7)C(=O)C6(C)C)cc5F)nc4)CC3)cc2[nH]c1=O.

What is the InChIKey of N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The InChIKey is IJFZOYQMBPPVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47ClFN11O4S/c1-4-29-20-37-38(54-40(29)59)19-28(24-51-37)27-55-15-17-56(18-16-55)31-10-12-36(52-25-31)42(61)50-14-8-6-5-7-13-49-41(60)33-11-9-30(22-35(33)47)58-44(63)57(43(62)45(58,2)3)32-21-34(46)39(23-48)53-26-32/h9-12,19-22,24-26H,4-8,13-18,27H2,1-3H3,(H,49,60)(H,50,61)(H,54,59).

What are the key properties of N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 892.46 g/mol, XLogP of 5.90, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 166112020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).