5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine

C26H20BrF2N5O3S — CID 67199845

IUPAC5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine
SMILESCOc1ncc(F)cc1CNc1ccc(C(c2c[nH]c3ncc(Br)cc23)S(=O)(=O)c2ccccc2)c(F)n1
InChIInChI=1S/C26H20BrF2N5O3S/c1-37-26-15(9-17(28)13-33-26)11-30-22-8-7-19(24(29)34-22)23(38(35,36)18-5-3-2-4-6-18)21-14-32-25-20(21)10-16(27)12-31-25/h2-10,12-14,23H,11H2,1H3,(H,30,34)(H,31,32)
InChIKeyHINQPHGEYRDKTG-UHFFFAOYSA-N
MW600.45 g/mol
LogP5.58
Rot. Bonds8

About 5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine

5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine (PubChem CID 67199845) has the molecular formula C26H20BrF2N5O3S and a molecular weight of 600.45 g/mol. Its IUPAC name is 5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine
PubChem CID67199845
Molecular FormulaC26H20BrF2N5O3S
Molecular Weight600.45 g/mol
Exact Mass599.04
IUPAC Name5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine
SMILESCOc1ncc(F)cc1CNc1ccc(C(c2c[nH]c3ncc(Br)cc23)S(=O)(=O)c2ccccc2)c(F)n1
InChIInChI=1S/C26H20BrF2N5O3S/c1-37-26-15(9-17(28)13-33-26)11-30-22-8-7-19(24(29)34-22)23(38(35,36)18-5-3-2-4-6-18)21-14-32-25-20(21)10-16(27)12-31-25/h2-10,12-14,23H,11H2,1H3,(H,30,34)(H,31,32)
InChIKeyHINQPHGEYRDKTG-UHFFFAOYSA-N
XLogP5.58
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.45
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine?
The IUPAC name of 5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine (CID 67199845) is 5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine is COc1ncc(F)cc1CNc1ccc(C(c2c[nH]c3ncc(Br)cc23)S(=O)(=O)c2ccccc2)c(F)n1.
What is the InChIKey of 5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine?
The InChIKey is HINQPHGEYRDKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrF2N5O3S/c1-37-26-15(9-17(28)13-33-26)11-30-22-8-7-19(24(29)34-22)23(38(35,36)18-5-3-2-4-6-18)21-14-32-25-20(21)10-16(27)12-31-25/h2-10,12-14,23H,11H2,1H3,(H,30,34)(H,31,32).
What are the key properties of 5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine?
5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine has a molecular weight of 600.45 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzenesulfonyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine is sourced from PubChem (CID 67199845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).