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

C23H18ClF3N4O4S — CID 126760911

IUPAC4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cnc2c(ccn2C)c1C(=O)c1ncc(C)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H18ClF3N4O4S/c1-12-8-17(30-36(33,34)13-4-5-16(24)15(9-13)23(25,26)27)20(28-10-12)21(32)19-14-6-7-31(2)22(14)29-11-18(19)35-3/h4-11,30H,1-3H3
InChIKeyLXNIMUQGKBJSTA-UHFFFAOYSA-N
MW538.94 g/mol
LogP4.99
Rot. Bonds6

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

4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 126760911) has the molecular formula C23H18ClF3N4O4S and a molecular weight of 538.94 g/mol. Its IUPAC name is 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID126760911
Molecular FormulaC23H18ClF3N4O4S
Molecular Weight538.94 g/mol
Exact Mass538.07
IUPAC Name4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cnc2c(ccn2C)c1C(=O)c1ncc(C)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H18ClF3N4O4S/c1-12-8-17(30-36(33,34)13-4-5-16(24)15(9-13)23(25,26)27)20(28-10-12)21(32)19-14-6-7-31(2)22(14)29-11-18(19)35-3/h4-11,30H,1-3H3
InChIKeyLXNIMUQGKBJSTA-UHFFFAOYSA-N
XLogP4.99
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.94
LogP ≤ 54.99
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)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 126760911) is 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-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)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is COc1cnc2c(ccn2C)c1C(=O)c1ncc(C)cc1NS(=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)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LXNIMUQGKBJSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4S/c1-12-8-17(30-36(33,34)13-4-5-16(24)15(9-13)23(25,26)27)20(28-10-12)21(32)19-14-6-7-31(2)22(14)29-11-18(19)35-3/h4-11,30H,1-3H3.
What are the key properties of 4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[2-(5-methoxy-1-methylpyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 538.94 g/mol, XLogP of 4.99, 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)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 126760911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).