2-[1-[[4-[2-(6-ethoxy-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]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 123279607

IUPAC2-[1-[[4-[2-(6-ethoxy-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]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
SMILESCCOc1ccc(-c2oc3cc(N(C)S(C)(=O)=O)c(-c4ccc5c(n4)-c4cc6c(F)cc(Cn7cc(-c8oc9cc(N(C)S(C)(=O)=O)c(-c%10ccc%11c(n%10)-c%10cc%12c(F)cccc%12n%10CO%11)cc9c8C(=O)NC)cn7)cc6n4CO5)cc3c2C(=O)NC)cn1
InChIInChI=1S/C63H51F2N11O11S2/c1-8-83-55-17-12-33(26-68-55)60-56(62(77)66-2)39-20-37(46(24-53(39)86-60)72(4)88(6,79)80)44-14-16-52-59(71-44)50-23-36-42(65)18-32(19-48(36)76(50)31-85-52)28-74-29-34(27-69-74)61-57(63(78)67-3)40-21-38(47(25-54(40)87-61)73(5)89(7,81)82)43-13-15-51-58(70-43)49-22-35-41(64)10-9-11-45(35)75(49)30-84-51/h9-27,29H,8,28,30-31H2,1-7H3,(H,66,77)(H,67,78)
InChIKeyKGMWTGRNWQCRMT-UHFFFAOYSA-N
MW1240.30 g/mol
LogP10.41
Rot. Bonds14

About 2-[1-[[4-[2-(6-ethoxy-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]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-[[4-[2-(6-ethoxy-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]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 123279607) has the molecular formula C63H51F2N11O11S2 and a molecular weight of 1240.30 g/mol. Its IUPAC name is 2-[1-[[4-[2-(6-ethoxy-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]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 Name2-[1-[[4-[2-(6-ethoxy-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]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 CID123279607
Molecular FormulaC63H51F2N11O11S2
Molecular Weight1240.30 g/mol
Exact Mass1239.32
IUPAC Name2-[1-[[4-[2-(6-ethoxy-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]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
SMILESCCOc1ccc(-c2oc3cc(N(C)S(C)(=O)=O)c(-c4ccc5c(n4)-c4cc6c(F)cc(Cn7cc(-c8oc9cc(N(C)S(C)(=O)=O)c(-c%10ccc%11c(n%10)-c%10cc%12c(F)cccc%12n%10CO%11)cc9c8C(=O)NC)cn7)cc6n4CO5)cc3c2C(=O)NC)cn1
InChIInChI=1S/C63H51F2N11O11S2/c1-8-83-55-17-12-33(26-68-55)60-56(62(77)66-2)39-20-37(46(24-53(39)86-60)72(4)88(6,79)80)44-14-16-52-59(71-44)50-23-36-42(65)18-32(19-48(36)76(50)31-85-52)28-74-29-34(27-69-74)61-57(63(78)67-3)40-21-38(47(25-54(40)87-61)73(5)89(7,81)82)43-13-15-51-58(70-43)49-22-35-41(64)10-9-11-45(35)75(49)30-84-51/h9-27,29H,8,28,30-31H2,1-7H3,(H,66,77)(H,67,78)
InChIKeyKGMWTGRNWQCRMT-UHFFFAOYSA-N
XLogP10.41
TPSA253.28 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.30
LogP ≤ 510.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-[1-[[4-[2-(6-ethoxy-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]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 with MolForge

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Related Compounds

5-(15-fluoro-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543650
5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 86728274
5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89434860
5-(15-fluoro-9-methyl-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)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543427
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 71543444
5-(11-fluoro-6H-pyrido[2,3-e]pyrido[4',3':4,5]pyrrolo[1,2-c][1,3]oxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 71543462
2-(4-fluorophenyl)-5-(15-fluoro-9-phenyl-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 71543479
5-[15-[(dimethylamino)methyl]-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543529
5-[12-[(dimethylamino)methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543530
5-(15-fluoro-5-oxido-8-oxa-10-aza-5-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543544
5-(15-fluoro-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543599
5-[15-fluoro-9-(hydroxymethyl)-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]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide
CID 76955657

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[2-(6-ethoxy-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]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-[[4-[2-(6-ethoxy-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]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 123279607) is 2-[1-[[4-[2-(6-ethoxy-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]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-[[4-[2-(6-ethoxy-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]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-[[4-[2-(6-ethoxy-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]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 CCOc1ccc(-c2oc3cc(N(C)S(C)(=O)=O)c(-c4ccc5c(n4)-c4cc6c(F)cc(Cn7cc(-c8oc9cc(N(C)S(C)(=O)=O)c(-c%10ccc%11c(n%10)-c%10cc%12c(F)cccc%12n%10CO%11)cc9c8C(=O)NC)cn7)cc6n4CO5)cc3c2C(=O)NC)cn1.
What is the InChIKey of 2-[1-[[4-[2-(6-ethoxy-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]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 KGMWTGRNWQCRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51F2N11O11S2/c1-8-83-55-17-12-33(26-68-55)60-56(62(77)66-2)39-20-37(46(24-53(39)86-60)72(4)88(6,79)80)44-14-16-52-59(71-44)50-23-36-42(65)18-32(19-48(36)76(50)31-85-52)28-74-29-34(27-69-74)61-57(63(78)67-3)40-21-38(47(25-54(40)87-61)73(5)89(7,81)82)43-13-15-51-58(70-43)49-22-35-41(64)10-9-11-45(35)75(49)30-84-51/h9-27,29H,8,28,30-31H2,1-7H3,(H,66,77)(H,67,78).
What are the key properties of 2-[1-[[4-[2-(6-ethoxy-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]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-[[4-[2-(6-ethoxy-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]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 10.41, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[2-(6-ethoxy-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]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 123279607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).