2-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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

C63H51F2N11O11S2 — CID 123206821

About 2-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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 123206821) has the molecular formula C63H51F2N11O11S2 and a molecular weight of 1240.30 g/mol. Its IUPAC name is 2-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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: 123206821
• Molecular Formula: C63H51F2N11O11S2
• Molecular Weight: 1240.30 g/mol
• Exact Mass: 1239.32
• IUPAC Name: 2-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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(-c2cnn(CCc3cc(F)c4cc5n(c4c3)COc3ccc(-c4cc6c(C(=O)NC)c(-c7cccnc7OC)oc6cc4N(C)S(C)(=O)=O)nc3-5)c2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12
• InChI: InChI=1S/C63H51F2N11O11S2/c1-66-61(77)55-39-22-37(43-13-15-51-57(70-43)49-24-35-41(64)11-8-12-45(35)75(49)30-84-51)46(72(3)88(6,79)80)26-53(39)86-59(55)33-28-69-74(29-33)19-17-32-20-42(65)36-25-50-58-52(85-31-76(50)48(36)21-32)16-14-44(71-58)38-23-40-54(27-47(38)73(4)89(7,81)82)87-60(56(40)62(78)67-2)34-10-9-18-68-63(34)83-5/h8-16,18,20-29H,17,19,30-31H2,1-7H3,(H,66,77)(H,67,78)
• InChIKey: VHDUTXOTJISILP-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 253.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.30
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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 123206821) is 2-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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(-c2cnn(CCc3cc(F)c4cc5n(c4c3)COc3ccc(-c4cc6c(C(=O)NC)c(-c7cccnc7OC)oc6cc4N(C)S(C)(=O)=O)nc3-5)c2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.

What is the InChIKey of 2-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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 VHDUTXOTJISILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51F2N11O11S2/c1-66-61(77)55-39-22-37(43-13-15-51-57(70-43)49-24-35-41(64)11-8-12-45(35)75(49)30-84-51)46(72(3)88(6,79)80)26-53(39)86-59(55)33-28-69-74(29-33)19-17-32-20-42(65)36-25-50-58-52(85-31-76(50)48(36)21-32)16-14-44(71-58)38-23-40-54(27-47(38)73(4)89(7,81)82)87-60(56(40)62(78)67-2)34-10-9-18-68-63(34)83-5/h8-16,18,20-29H,17,19,30-31H2,1-7H3,(H,66,77)(H,67,78).

What are the key properties of 2-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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 1240.30 g/mol, XLogP of 10.21, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[15-fluoro-4-[2-(2-methoxy-3-pyridinyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-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]ethyl]pyrazol-4-yl]-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 123206821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).