N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen

C50H54BBrCl2F4N6O10S2 — CID 167564611

IUPACN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen
SMILESCCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC)cc4Cl)cc23)c1F.CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.COc1ccc(B(O)O)c(Cl)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H22ClF2N3O4S.C18H16BrF2N3O3S.C7H8BClO3.4H2/c1-3-4-9-36(33,34)31-21-8-7-20(27)22(23(21)28)24(32)18-13-30-25-17(18)10-14(12-29-25)16-6-5-15(35-2)11-19(16)26;1-2-3-6-28(26,27)24-14-5-4-13(20)15(16(14)21)17(25)12-9-23-18-11(12)7-10(19)8-22-18;1-12-5-2-3-6(8(10)11)7(9)4-5;;;;/h5-8,10-13,31H,3-4,9H2,1-2H3,(H,29,30);4-5,7-9,24H,2-3,6H2,1H3,(H,22,23);2-4,10-11H,1H3;4*1H
InChIKeyFCOYCHDFWBKXCU-UHFFFAOYSA-N
MW1200.76 g/mol
LogP11.33
Rot. Bonds18

About N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen

N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen (PubChem CID 167564611) has the molecular formula C50H54BBrCl2F4N6O10S2 and a molecular weight of 1200.76 g/mol. Its IUPAC name is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen.

Molecular Properties

Compound NameN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen
PubChem CID167564611
Molecular FormulaC50H54BBrCl2F4N6O10S2
Molecular Weight1200.76 g/mol
Exact Mass1198.19
IUPAC NameN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen
SMILESCCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC)cc4Cl)cc23)c1F.CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.COc1ccc(B(O)O)c(Cl)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H22ClF2N3O4S.C18H16BrF2N3O3S.C7H8BClO3.4H2/c1-3-4-9-36(33,34)31-21-8-7-20(27)22(23(21)28)24(32)18-13-30-25-17(18)10-14(12-29-25)16-6-5-15(35-2)11-19(16)26;1-2-3-6-28(26,27)24-14-5-4-13(20)15(16(14)21)17(25)12-9-23-18-11(12)7-10(19)8-22-18;1-12-5-2-3-6(8(10)11)7(9)4-5;;;;/h5-8,10-13,31H,3-4,9H2,1-2H3,(H,29,30);4-5,7-9,24H,2-3,6H2,1H3,(H,22,23);2-4,10-11H,1H3;4*1H
InChIKeyFCOYCHDFWBKXCU-UHFFFAOYSA-N
XLogP11.33
TPSA242.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001200.76
LogP ≤ 511.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen with MolForge

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Related Compounds

N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135248890
N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
CID 156635822
N,N'-{ethane-1,2-Diylbis[oxyethane-2,1-Diyloxy-4,1-Phenylene-1h-Pyrrolo[2,3-B]pyridine-5,3-Diylcarbonyl(2,4-Difluoro-3,1-Phenylene)]}di(Propane-1-Sulfonamide)
CID 121596339
N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135240248
N-[3-[5-(2-chloro-4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135240268
N-[3-[5-[2-chloro-4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135240273
N-[3-[5-(2-chloro-4-cyclopentyloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135240279
N-[3-[5-(2-chloro-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135240286
N-[3-[5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135240288
N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135240294
N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135240309
N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248865

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen?
The IUPAC name of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen (CID 167564611) is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen.
What is the SMILES notation for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen?
The canonical SMILES for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen is CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC)cc4Cl)cc23)c1F.CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.COc1ccc(B(O)O)c(Cl)c1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen?
The InChIKey is FCOYCHDFWBKXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N3O4S.C18H16BrF2N3O3S.C7H8BClO3.4H2/c1-3-4-9-36(33,34)31-21-8-7-20(27)22(23(21)28)24(32)18-13-30-25-17(18)10-14(12-29-25)16-6-5-15(35-2)11-19(16)26;1-2-3-6-28(26,27)24-14-5-4-13(20)15(16(14)21)17(25)12-9-23-18-11(12)7-10(19)8-22-18;1-12-5-2-3-6(8(10)11)7(9)4-5;;;;/h5-8,10-13,31H,3-4,9H2,1-2H3,(H,29,30);4-5,7-9,24H,2-3,6H2,1H3,(H,22,23);2-4,10-11H,1H3;4*1H.
What are the key properties of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen?
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen has a molecular weight of 1200.76 g/mol, XLogP of 11.33, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]butane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide;molecular hydrogen is sourced from PubChem (CID 167564611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).