4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C22H16ClF3N4O4S — CID 126760901

IUPAC4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cnc2c(ccn2C)c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N4O4S/c1-30-9-7-13-18(17(34-2)11-28-21(13)30)20(31)19-16(4-3-8-27-19)29-35(32,33)12-5-6-15(23)14(10-12)22(24,25)26/h3-11,29H,1-2H3
InChIKeyPODQJAMXKMDUMO-UHFFFAOYSA-N
MW524.91 g/mol
LogP4.68
Rot. Bonds6

About 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 126760901) has the molecular formula C22H16ClF3N4O4S and a molecular weight of 524.91 g/mol. Its IUPAC name is 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID126760901
Molecular FormulaC22H16ClF3N4O4S
Molecular Weight524.91 g/mol
Exact Mass524.05
IUPAC Name4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cnc2c(ccn2C)c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N4O4S/c1-30-9-7-13-18(17(34-2)11-28-21(13)30)20(31)19-16(4-3-8-27-19)29-35(32,33)12-5-6-15(23)14(10-12)22(24,25)26/h3-11,29H,1-2H3
InChIKeyPODQJAMXKMDUMO-UHFFFAOYSA-N
XLogP4.68
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.91
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 126760901) is 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is COc1cnc2c(ccn2C)c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PODQJAMXKMDUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O4S/c1-30-9-7-13-18(17(34-2)11-28-21(13)30)20(31)19-16(4-3-8-27-19)29-35(32,33)12-5-6-15(23)14(10-12)22(24,25)26/h3-11,29H,1-2H3.
What are the key properties of 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 524.91 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 126760901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).