N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide

C80H61Cl3F3N13O8S3 — CID 155170936

About N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide

N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 155170936) has the molecular formula C80H61Cl3F3N13O8S3 and a molecular weight of 1592.00 g/mol. Its IUPAC name is N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide
• PubChem CID: 155170936
• Molecular Formula: C80H61Cl3F3N13O8S3
• Molecular Weight: 1592.00 g/mol
• Exact Mass: 1589.29
• IUPAC Name: N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)Nc2cc(=O)c3cc(-c4cc(Cl)nc(Cc5cccc(-c6nc7[nH]cc(NS(=O)Cc8ccc(C(F)(F)F)nc8)c(=O)c7cc6-c6cc(Cl)nc(Cc7cccc(-c8nc9[nH]c(NS(=O)CC%10CCCC%10)cc(=O)c9cc8-c8cc(C)nc(Cl)c8)c7)c6)c5)c4)c(-c4ccccc4)nc3[nH]2)cc1
• InChI: InChI=1S/C80H61Cl3F3N13O8S3/c1-43-24-51(31-68(81)89-43)58-34-61-65(100)37-71(98-109(104)41-44-10-6-7-11-44)92-78(61)96-75(58)50-17-9-13-46(26-50)28-55-30-53(33-70(83)91-55)60-36-63-76(102)64(97-108(103)42-47-18-23-67(87-39-47)80(84,85)86)40-88-77(63)94-74(60)49-16-8-12-45(25-49)27-54-29-52(32-69(82)90-54)59-35-62-66(101)38-72(93-79(62)95-73(59)48-14-4-3-5-15-48)99-110(105,106)57-21-19-56(107-2)20-22-57/h3-5,8-9,12-26,29-40,44,97H,6-7,10-11,27-28,41-42H2,1-2H3,(H,88,94,102)(H2,92,96,98,100)(H2,93,95,99,101)
• InChIKey: MKUNFHJLVVKRIN-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 302.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1592.00
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide?

The IUPAC name of N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide (CID 155170936) is N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide.

What is the SMILES notation for N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide?

The canonical SMILES for N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(=O)c3cc(-c4cc(Cl)nc(Cc5cccc(-c6nc7[nH]cc(NS(=O)Cc8ccc(C(F)(F)F)nc8)c(=O)c7cc6-c6cc(Cl)nc(Cc7cccc(-c8nc9[nH]c(NS(=O)CC%10CCCC%10)cc(=O)c9cc8-c8cc(C)nc(Cl)c8)c7)c6)c5)c4)c(-c4ccccc4)nc3[nH]2)cc1.

What is the InChIKey of N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide?

The InChIKey is MKUNFHJLVVKRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H61Cl3F3N13O8S3/c1-43-24-51(31-68(81)89-43)58-34-61-65(100)37-71(98-109(104)41-44-10-6-7-11-44)92-78(61)96-75(58)50-17-9-13-46(26-50)28-55-30-53(33-70(83)91-55)60-36-63-76(102)64(97-108(103)42-47-18-23-67(87-39-47)80(84,85)86)40-88-77(63)94-74(60)49-16-8-12-45(25-49)27-54-29-52(32-69(82)90-54)59-35-62-66(101)38-72(93-79(62)95-73(59)48-14-4-3-5-15-48)99-110(105,106)57-21-19-56(107-2)20-22-57/h3-5,8-9,12-26,29-40,44,97H,6-7,10-11,27-28,41-42H2,1-2H3,(H,88,94,102)(H2,92,96,98,100)(H2,93,95,99,101).

What are the key properties of N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide?

N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 1592.00 g/mol, XLogP of 16.80, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-chloro-6-[[3-[3-[2-chloro-6-[[3-[3-(2-chloro-6-methyl-4-pyridinyl)-7-(cyclopentylmethylsulfinylamino)-5-oxo-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-5-oxo-6-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfinylamino]-8H-1,8-naphthyridin-2-yl]phenyl]methyl]-4-pyridinyl]-4-oxo-7-phenyl-1H-1,8-naphthyridin-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 155170936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).