methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate

C62H46F4N10O10S — CID 158673900

IUPACmethyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2c[nH]c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.COC(=O)c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C34H25F2N5O6S.C28H21F2N5O4/c1-47-34(44)30-17-22(27-20-41(31-25(27)9-5-13-37-31)48(45,46)24-7-3-2-4-8-24)16-23(39-30)18-38-32(42)26-10-6-14-40(33(26)43)19-21-11-12-28(35)29(36)15-21;1-39-28(38)24-12-17(21-14-32-25-19(21)4-2-8-31-25)11-18(34-24)13-33-26(36)20-5-3-9-35(27(20)37)15-16-6-7-22(29)23(30)10-16/h2-17,20H,18-19H2,1H3,(H,38,42);2-12,14H,13,15H2,1H3,(H,31,32)(H,33,36)
InChIKeyIEGVJKFWZAZYOK-UHFFFAOYSA-N
MW1199.17 g/mol
LogP8.37
Rot. Bonds16

About methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate

methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate (PubChem CID 158673900) has the molecular formula C62H46F4N10O10S and a molecular weight of 1199.17 g/mol. Its IUPAC name is methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate
PubChem CID158673900
Molecular FormulaC62H46F4N10O10S
Molecular Weight1199.17 g/mol
Exact Mass1198.31
IUPAC Namemethyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2c[nH]c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.COC(=O)c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C34H25F2N5O6S.C28H21F2N5O4/c1-47-34(44)30-17-22(27-20-41(31-25(27)9-5-13-37-31)48(45,46)24-7-3-2-4-8-24)16-23(39-30)18-38-32(42)26-10-6-14-40(33(26)43)19-21-11-12-28(35)29(36)15-21;1-39-28(38)24-12-17(21-14-32-25-19(21)4-2-8-31-25)11-18(34-24)13-33-26(36)20-5-3-9-35(27(20)37)15-16-6-7-22(29)23(30)10-16/h2-17,20H,18-19H2,1H3,(H,38,42);2-12,14H,13,15H2,1H3,(H,31,32)(H,33,36)
InChIKeyIEGVJKFWZAZYOK-UHFFFAOYSA-N
XLogP8.37
TPSA261.22 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.17
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate
CID 59362359
2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
CID 58790737
methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 58897140
Methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate
CID 59362368
Methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate
CID 137355710
(3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 139331069
(2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonyl-methylamino]-3-methylbutanoic acid
CID 146310004
2-[[2-[[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonyl-methylamino]-3-methylbutanoic acid
CID 146310006
[2-[[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]pyridin-4-yl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
CID 146310037
[2-[[(3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
CID 146310039
methyl (2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoate
CID 151214601
[2-[[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate;[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
CID 161504560

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate (CID 158673900) is methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate is COC(=O)c1cc(-c2c[nH]c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.COC(=O)c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.
What is the InChIKey of methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate?
The InChIKey is IEGVJKFWZAZYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F2N5O6S.C28H21F2N5O4/c1-47-34(44)30-17-22(27-20-41(31-25(27)9-5-13-37-31)48(45,46)24-7-3-2-4-8-24)16-23(39-30)18-38-32(42)26-10-6-14-40(33(26)43)19-21-11-12-28(35)29(36)15-21;1-39-28(38)24-12-17(21-14-32-25-19(21)4-2-8-31-25)11-18(34-24)13-33-26(36)20-5-3-9-35(27(20)37)15-16-6-7-22(29)23(30)10-16/h2-17,20H,18-19H2,1H3,(H,38,42);2-12,14H,13,15H2,1H3,(H,31,32)(H,33,36).
What are the key properties of methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate?
methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate has a molecular weight of 1199.17 g/mol, XLogP of 8.37, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate is sourced from PubChem (CID 158673900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).