5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine

C25H20ClN5O2S — CID 69076090

IUPAC5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(Cc2ccc(NCc3cnccc3Cl)nc2)c2cccnc21
InChIInChI=1S/C25H20ClN5O2S/c26-23-10-12-27-15-20(23)16-30-24-9-8-18(14-29-24)13-19-17-31(25-22(19)7-4-11-28-25)34(32,33)21-5-2-1-3-6-21/h1-12,14-15,17H,13,16H2,(H,29,30)
InChIKeyMIOKSRFWWACXCW-UHFFFAOYSA-N
MW489.99 g/mol
LogP4.92
Rot. Bonds7

About 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine

5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine (PubChem CID 69076090) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine
PubChem CID69076090
Molecular FormulaC25H20ClN5O2S
Molecular Weight489.99 g/mol
Exact Mass489.10
IUPAC Name5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(Cc2ccc(NCc3cnccc3Cl)nc2)c2cccnc21
InChIInChI=1S/C25H20ClN5O2S/c26-23-10-12-27-15-20(23)16-30-24-9-8-18(14-29-24)13-19-17-31(25-22(19)7-4-11-28-25)34(32,33)21-5-2-1-3-6-21/h1-12,14-15,17H,13,16H2,(H,29,30)
InChIKeyMIOKSRFWWACXCW-UHFFFAOYSA-N
XLogP4.92
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine?
The IUPAC name of 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine (CID 69076090) is 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine is O=S(=O)(c1ccccc1)n1cc(Cc2ccc(NCc3cnccc3Cl)nc2)c2cccnc21.
What is the InChIKey of 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine?
The InChIKey is MIOKSRFWWACXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c26-23-10-12-27-15-20(23)16-30-24-9-8-18(14-29-24)13-19-17-31(25-22(19)7-4-11-28-25)34(32,33)21-5-2-1-3-6-21/h1-12,14-15,17H,13,16H2,(H,29,30).
What are the key properties of 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine?
5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine has a molecular weight of 489.99 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[(4-chloro-3-pyridinyl)methyl]pyridin-2-amine is sourced from PubChem (CID 69076090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).