2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C64H48F4N10O10S2 — CID 123664739

About 2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123664739) has the molecular formula C64H48F4N10O10S2 and a molecular weight of 1257.27 g/mol. Its IUPAC name is 2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123664739
• Molecular Formula: C64H48F4N10O10S2
• Molecular Weight: 1257.27 g/mol
• Exact Mass: 1256.29
• IUPAC Name: 2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(Cc3cc(F)c4cc5n(c4c3)COc3ccc(-c4cc6c(C(=O)NC)c(-c7ccc(C(F)F)nc7)oc6cc4N(C)S(C)(=O)=O)nc3-5)nc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12
• InChI: InChI=1S/C64H48F4N10O10S2/c1-69-63(79)56-39-21-37(43-14-16-52-58(73-43)50-23-35-41(65)8-7-9-46(35)77(50)29-85-52)47(75(3)89(5,81)82)25-54(39)87-60(56)32-10-12-34(71-27-32)18-31-19-42(66)36-24-51-59-53(86-30-78(51)49(36)20-31)17-15-44(74-59)38-22-40-55(26-48(38)76(4)90(6,83)84)88-61(57(40)64(80)70-2)33-11-13-45(62(67)68)72-28-33/h7-17,19-28,62H,18,29-30H2,1-6H3,(H,69,79)(H,70,80)
• InChIKey: URAUIBGPRQOYNM-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 239.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.27
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123664739) is 2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(Cc3cc(F)c4cc5n(c4c3)COc3ccc(-c4cc6c(C(=O)NC)c(-c7ccc(C(F)F)nc7)oc6cc4N(C)S(C)(=O)=O)nc3-5)nc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.

What is the InChIKey of 2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is URAUIBGPRQOYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48F4N10O10S2/c1-69-63(79)56-39-21-37(43-14-16-52-58(73-43)50-23-35-41(65)8-7-9-46(35)77(50)29-85-52)47(75(3)89(5,81)82)25-54(39)87-60(56)32-10-12-34(71-27-32)18-31-19-42(66)36-24-51-59-53(86-30-78(51)49(36)20-31)17-15-44(74-59)38-22-40-55(26-48(38)76(4)90(6,83)84)88-61(57(40)64(80)70-2)33-11-13-45(62(67)68)72-28-33/h7-17,19-28,62H,18,29-30H2,1-6H3,(H,69,79)(H,70,80).

What are the key properties of 2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 1257.27 g/mol, XLogP of 11.69, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[2-[6-(difluoromethyl)-3-pyridinyl]-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123664739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).