4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C24H20ClF3N4O5S — CID 67152471

IUPAC4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCOc1cn(O)c2nccc-2c1C(=O)c1ncc(C)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H20ClF3N4O5S/c1-3-8-37-19-12-32(34)23-15(6-7-29-23)20(19)22(33)21-18(9-13(2)11-30-21)31-38(35,36)14-4-5-17(25)16(10-14)24(26,27)28/h4-7,9-12,31,34H,3,8H2,1-2H3
InChIKeyJFZGXNLKIKEARV-UHFFFAOYSA-N
MW568.96 g/mol
LogP5.42
Rot. Bonds8

About 4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 67152471) has the molecular formula C24H20ClF3N4O5S and a molecular weight of 568.96 g/mol. Its IUPAC name is 4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID67152471
Molecular FormulaC24H20ClF3N4O5S
Molecular Weight568.96 g/mol
Exact Mass568.08
IUPAC Name4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCOc1cn(O)c2nccc-2c1C(=O)c1ncc(C)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H20ClF3N4O5S/c1-3-8-37-19-12-32(34)23-15(6-7-29-23)20(19)22(33)21-18(9-13(2)11-30-21)31-38(35,36)14-4-5-17(25)16(10-14)24(26,27)28/h4-7,9-12,31,34H,3,8H2,1-2H3
InChIKeyJFZGXNLKIKEARV-UHFFFAOYSA-N
XLogP5.42
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.96
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 67152471) is 4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is CCCOc1cn(O)c2nccc-2c1C(=O)c1ncc(C)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JFZGXNLKIKEARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O5S/c1-3-8-37-19-12-32(34)23-15(6-7-29-23)20(19)22(33)21-18(9-13(2)11-30-21)31-38(35,36)14-4-5-17(25)16(10-14)24(26,27)28/h4-7,9-12,31,34H,3,8H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 568.96 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(7-hydroxy-5-propoxypyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67152471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).