methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate

C25H17FN4O4S — CID 137355710

IUPACmethyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc3c(c2)cc(-c2ccc(F)nc2)n3S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C25H17FN4O4S/c1-34-25(31)21-9-5-8-20(29-21)18-12-17-13-22(16-10-11-23(26)27-14-16)30(24(17)28-15-18)35(32,33)19-6-3-2-4-7-19/h2-15H,1H3
InChIKeyNMFACMQPOWQOIF-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.32
Rot. Bonds5

About methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate

methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate (PubChem CID 137355710) has the molecular formula C25H17FN4O4S and a molecular weight of 488.50 g/mol. Its IUPAC name is methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate
PubChem CID137355710
Molecular FormulaC25H17FN4O4S
Molecular Weight488.50 g/mol
Exact Mass488.10
IUPAC Namemethyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc3c(c2)cc(-c2ccc(F)nc2)n3S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C25H17FN4O4S/c1-34-25(31)21-9-5-8-20(29-21)18-12-17-13-22(16-10-11-23(26)27-14-16)30(24(17)28-15-18)35(32,33)19-6-3-2-4-7-19/h2-15H,1H3
InChIKeyNMFACMQPOWQOIF-UHFFFAOYSA-N
XLogP4.32
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate (CID 137355710) is methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2cnc3c(c2)cc(-c2ccc(F)nc2)n3S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate?
The InChIKey is NMFACMQPOWQOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O4S/c1-34-25(31)21-9-5-8-20(29-21)18-12-17-13-22(16-10-11-23(26)27-14-16)30(24(17)28-15-18)35(32,33)19-6-3-2-4-7-19/h2-15H,1H3.
What are the key properties of methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate?
methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate has a molecular weight of 488.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 137355710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).