5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine

C26H20ClFN4O2S — CID 66970856

IUPAC5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine
SMILESO=S(=O)(c1ccccc1)C(c1ccc(NCc2c(F)cccc2Cl)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C26H20ClFN4O2S/c27-22-9-4-10-23(28)21(22)16-31-24-12-11-17(14-30-24)25(35(33,34)18-6-2-1-3-7-18)20-15-32-26-19(20)8-5-13-29-26/h1-15,25H,16H2,(H,29,32)(H,30,31)
InChIKeyGWPQKPPWLQIGAO-UHFFFAOYSA-N
MW506.99 g/mol
LogP5.93
Rot. Bonds7

About 5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine

5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine (PubChem CID 66970856) has the molecular formula C26H20ClFN4O2S and a molecular weight of 506.99 g/mol. Its IUPAC name is 5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine
PubChem CID66970856
Molecular FormulaC26H20ClFN4O2S
Molecular Weight506.99 g/mol
Exact Mass506.10
IUPAC Name5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine
SMILESO=S(=O)(c1ccccc1)C(c1ccc(NCc2c(F)cccc2Cl)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C26H20ClFN4O2S/c27-22-9-4-10-23(28)21(22)16-31-24-12-11-17(14-30-24)25(35(33,34)18-6-2-1-3-7-18)20-15-32-26-19(20)8-5-13-29-26/h1-15,25H,16H2,(H,29,32)(H,30,31)
InChIKeyGWPQKPPWLQIGAO-UHFFFAOYSA-N
XLogP5.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine (CID 66970856) is 5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine is O=S(=O)(c1ccccc1)C(c1ccc(NCc2c(F)cccc2Cl)nc1)c1c[nH]c2ncccc12.
What is the InChIKey of 5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine?
The InChIKey is GWPQKPPWLQIGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O2S/c27-22-9-4-10-23(28)21(22)16-31-24-12-11-17(14-30-24)25(35(33,34)18-6-2-1-3-7-18)20-15-32-26-19(20)8-5-13-29-26/h1-15,25H,16H2,(H,29,32)(H,30,31).
What are the key properties of 5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine?
5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine has a molecular weight of 506.99 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzenesulfonyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 66970856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).