N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide

C59H64ClF5N10O5S — CID 166536231

About N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide

N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide (PubChem CID 166536231) has the molecular formula C59H64ClF5N10O5S and a molecular weight of 1155.74 g/mol. Its IUPAC name is N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide.

Molecular Properties

• Compound Name: N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide
• PubChem CID: 166536231
• Molecular Formula: C59H64ClF5N10O5S
• Molecular Weight: 1155.74 g/mol
• Exact Mass: 1154.44
• IUPAC Name: N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide
• SMILES: CC(C)C(C(=O)N1CCCC1C)c1cc(OCC2(F)CCN(CCNc3c(/C(=N/C=O)N4CC5CCC(C4)N5)cc(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c3F)CC2)no1.CC(NC=O)c1ccc(-c2c(F)cccc2F)cc1
• InChI: InChI=1S/C44H51ClF3N9O4S.C15H13F2NO/c1-24(2)35(43(59)57-13-4-5-25(57)3)33-18-34(54-61-33)60-22-44(48)10-14-55(15-11-44)16-12-51-39-29(42(52-23-58)56-20-26-6-7-27(21-56)53-26)17-31(45)37(38(39)47)28-8-9-32(46)40-36(28)30(19-49)41(50)62-40;1-10(18-9-19)11-5-7-12(8-6-11)15-13(16)3-2-4-14(15)17/h8-9,17-18,23-27,35,51,53H,4-7,10-16,20-22,50H2,1-3H3;2-10H,1H3,(H,18,19)/b52-42-
• InChIKey: WHIITFSVDSRFTN-VGWMULPNSA-N
• XLogP: 10.77
• TPSA: 194.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.74
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide?

The IUPAC name of N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide (CID 166536231) is N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide.

What is the SMILES notation for N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide?

The canonical SMILES for N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide is CC(C)C(C(=O)N1CCCC1C)c1cc(OCC2(F)CCN(CCNc3c(/C(=N/C=O)N4CC5CCC(C4)N5)cc(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c3F)CC2)no1.CC(NC=O)c1ccc(-c2c(F)cccc2F)cc1.

What is the InChIKey of N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide?

The InChIKey is WHIITFSVDSRFTN-VGWMULPNSA-N. The full InChI is InChI=1S/C44H51ClF3N9O4S.C15H13F2NO/c1-24(2)35(43(59)57-13-4-5-25(57)3)33-18-34(54-61-33)60-22-44(48)10-14-55(15-11-44)16-12-51-39-29(42(52-23-58)56-20-26-6-7-27(21-56)53-26)17-31(45)37(38(39)47)28-8-9-32(46)40-36(28)30(19-49)41(50)62-40;1-10(18-9-19)11-5-7-12(8-6-11)15-13(16)3-2-4-14(15)17/h8-9,17-18,23-27,35,51,53H,4-7,10-16,20-22,50H2,1-3H3;2-10H,1H3,(H,18,19)/b52-42-;.

What are the key properties of N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide?

N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide has a molecular weight of 1155.74 g/mol, XLogP of 10.77, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-5-chloro-3-fluoro-2-[2-[4-fluoro-4-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethylamino]phenyl]-(3,8-diazabicyclo[3.2.1]octan-3-yl)methylidene]formamide;N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]formamide is sourced from PubChem (CID 166536231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).