3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide

C30H21ClFN5O3S — CID 135145758

IUPAC3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(Cl)c4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1
InChIInChI=1S/C30H21ClFN5O3S/c1-18-4-6-22(7-5-18)41(39,40)37-17-25(20-11-24-26(31)8-10-34-28(24)27(32)13-20)23-12-21(16-35-29(23)37)30(38)36-15-19-3-2-9-33-14-19/h2-14,16-17H,15H2,1H3,(H,36,38)
InChIKeyVUQHRRDQLPKRFR-UHFFFAOYSA-N
MW586.05 g/mol
LogP5.91
Rot. Bonds6

About 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide

3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 135145758) has the molecular formula C30H21ClFN5O3S and a molecular weight of 586.05 g/mol. Its IUPAC name is 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID135145758
Molecular FormulaC30H21ClFN5O3S
Molecular Weight586.05 g/mol
Exact Mass585.10
IUPAC Name3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(Cl)c4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1
InChIInChI=1S/C30H21ClFN5O3S/c1-18-4-6-22(7-5-18)41(39,40)37-17-25(20-11-24-26(31)8-10-34-28(24)27(32)13-20)23-12-21(16-35-29(23)37)30(38)36-15-19-3-2-9-33-14-19/h2-14,16-17H,15H2,1H3,(H,36,38)
InChIKeyVUQHRRDQLPKRFR-UHFFFAOYSA-N
XLogP5.91
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.05
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide 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 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide (CID 135145758) is 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(Cl)c4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1.
What is the InChIKey of 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is VUQHRRDQLPKRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClFN5O3S/c1-18-4-6-22(7-5-18)41(39,40)37-17-25(20-11-24-26(31)8-10-34-28(24)27(32)13-20)23-12-21(16-35-29(23)37)30(38)36-15-19-3-2-9-33-14-19/h2-14,16-17H,15H2,1H3,(H,36,38).
What are the key properties of 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 586.05 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 135145758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).