N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

C65H45F7N10O11S2 — CID 157403869

IUPACN-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCC(=O)n1cc(C(=O)c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2cc(-c3ccc4c(cnn4C(C)=O)c3)cnc21.[H]/N=C/c1cc(-c2cnc3c(c2)c(C(=O)c2c(F)ccc(N(C(C)=O)S(=O)(=O)c4cc(C)ccc4F)c2F)cn3C(C)=O)ccc1NC(C)=O
InChIInChI=1S/C34H26F3N5O6S.C31H19F4N5O5S/c1-17-5-7-26(35)30(11-17)49(47,48)42(20(4)45)29-10-8-27(36)31(32(29)37)33(46)25-16-41(19(3)44)34-24(25)13-23(15-39-34)21-6-9-28(40-18(2)43)22(12-21)14-38;1-15(41)39-14-22(21-10-18(12-36-31(21)39)17-3-8-26-19(9-17)13-37-40(26)16(2)42)30(43)28-24(34)6-7-25(29(28)35)38-46(44,45)27-11-20(32)4-5-23(27)33/h5-16,38H,1-4H3,(H,40,43);3-14,38H,1-2H3/b38-14+;
InChIKeyBNMJCGOFQPWDPP-XITUOBBWSA-N
MW1339.25 g/mol
LogP11.98
Rot. Bonds14

About N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 157403869) has the molecular formula C65H45F7N10O11S2 and a molecular weight of 1339.25 g/mol. Its IUPAC name is N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID157403869
Molecular FormulaC65H45F7N10O11S2
Molecular Weight1339.25 g/mol
Exact Mass1338.26
IUPAC NameN-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCC(=O)n1cc(C(=O)c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2cc(-c3ccc4c(cnn4C(C)=O)c3)cnc21.[H]/N=C/c1cc(-c2cnc3c(c2)c(C(=O)c2c(F)ccc(N(C(C)=O)S(=O)(=O)c4cc(C)ccc4F)c2F)cn3C(C)=O)ccc1NC(C)=O
InChIInChI=1S/C34H26F3N5O6S.C31H19F4N5O5S/c1-17-5-7-26(35)30(11-17)49(47,48)42(20(4)45)29-10-8-27(36)31(32(29)37)33(46)25-16-41(19(3)44)34-24(25)13-23(15-39-34)21-6-9-28(40-18(2)43)22(12-21)14-38;1-15(41)39-14-22(21-10-18(12-36-31(21)39)17-3-8-26-19(9-17)13-37-40(26)16(2)42)30(43)28-24(34)6-7-25(29(28)35)38-46(44,45)27-11-20(32)4-5-23(27)33/h5-16,38H,1-4H3,(H,40,43);3-14,38H,1-2H3/b38-14+;
InChIKeyBNMJCGOFQPWDPP-XITUOBBWSA-N
XLogP11.98
TPSA292.38 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.25
LogP ≤ 511.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide with MolForge

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Related Compounds

N-(6-acetamido-3-pyridinyl)-3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzamide
CID 59418548
N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 53262165
N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 58368847
N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide
CID 58316741
N-[2,4-difluoro-3-[5-(2-methoxy-1-methylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 58368844
1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate
CID 73387939
N-[3-[5-[4-amino-3-(methyliminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 123739734
N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 58087124
N-[2-[(2,5-dimethylphenyl)sulfonylamino]-4-fluorophenyl]acetamide
CID 113093007
N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide
CID 163493149
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86711095
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 86711097

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 157403869) is N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is CC(=O)n1cc(C(=O)c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2cc(-c3ccc4c(cnn4C(C)=O)c3)cnc21.[H]/N=C/c1cc(-c2cnc3c(c2)c(C(=O)c2c(F)ccc(N(C(C)=O)S(=O)(=O)c4cc(C)ccc4F)c2F)cn3C(C)=O)ccc1NC(C)=O.
What is the InChIKey of N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is BNMJCGOFQPWDPP-XITUOBBWSA-N. The full InChI is InChI=1S/C34H26F3N5O6S.C31H19F4N5O5S/c1-17-5-7-26(35)30(11-17)49(47,48)42(20(4)45)29-10-8-27(36)31(32(29)37)33(46)25-16-41(19(3)44)34-24(25)13-23(15-39-34)21-6-9-28(40-18(2)43)22(12-21)14-38;1-15(41)39-14-22(21-10-18(12-36-31(21)39)17-3-8-26-19(9-17)13-37-40(26)16(2)42)30(43)28-24(34)6-7-25(29(28)35)38-46(44,45)27-11-20(32)4-5-23(27)33/h5-16,38H,1-4H3,(H,40,43);3-14,38H,1-2H3/b38-14+;.
What are the key properties of N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 1339.25 g/mol, XLogP of 11.98, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-acetyl-3-[3-[acetyl-(2-fluoro-5-methylphenyl)sulfonylamino]-2,6-difluorobenzoyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methanimidoylphenyl]acetamide;N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 157403869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).