N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide

C31H22ClFN4O3S — CID 135145591

IUPACN-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(Cl)c4c3)c3cc(C(=O)NCc4ccccc4)cnc32)cc1
InChIInChI=1S/C31H22ClFN4O3S/c1-19-7-9-23(10-8-19)41(39,40)37-18-26(21-13-25-27(32)11-12-34-29(25)28(33)15-21)24-14-22(17-35-30(24)37)31(38)36-16-20-5-3-2-4-6-20/h2-15,17-18H,16H2,1H3,(H,36,38)
InChIKeyXTPWJOACGJPHCD-UHFFFAOYSA-N
MW585.06 g/mol
LogP6.52
Rot. Bonds6

About N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide

N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 135145591) has the molecular formula C31H22ClFN4O3S and a molecular weight of 585.06 g/mol. Its IUPAC name is N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID135145591
Molecular FormulaC31H22ClFN4O3S
Molecular Weight585.06 g/mol
Exact Mass584.11
IUPAC NameN-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(Cl)c4c3)c3cc(C(=O)NCc4ccccc4)cnc32)cc1
InChIInChI=1S/C31H22ClFN4O3S/c1-19-7-9-23(10-8-19)41(39,40)37-18-26(21-13-25-27(32)11-12-34-29(25)28(33)15-21)24-14-22(17-35-30(24)37)31(38)36-16-20-5-3-2-4-6-20/h2-15,17-18H,16H2,1H3,(H,36,38)
InChIKeyXTPWJOACGJPHCD-UHFFFAOYSA-N
XLogP6.52
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.06
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 44353923
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CID 162646299
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CID 162649943
CID 162649943
CID 162651687
CID 162651687
CID 162654719
CID 162654719
CID 162656533
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CID 162658522
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CID 162658686
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CID 67500238
CID 67500238

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide (CID 135145591) is N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(Cl)c4c3)c3cc(C(=O)NCc4ccccc4)cnc32)cc1.
What is the InChIKey of N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is XTPWJOACGJPHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClFN4O3S/c1-19-7-9-23(10-8-19)41(39,40)37-18-26(21-13-25-27(32)11-12-34-29(25)28(33)15-21)24-14-22(17-35-30(24)37)31(38)36-16-20-5-3-2-4-6-20/h2-15,17-18H,16H2,1H3,(H,36,38).
What are the key properties of N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide?
N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 585.06 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 135145591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).