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

C24H20ClF3N4O5S — CID 126760873

IUPAC4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCN(c1cc(C)cnc1C(=O)c1c(OC)cnc2[nH]ccc12)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H20ClF3N4O5S/c1-13-8-18(21(30-10-13)22(33)20-15-6-7-29-23(15)31-11-19(20)37-3)32(12-36-2)38(34,35)14-4-5-17(25)16(9-14)24(26,27)28/h4-11H,12H2,1-3H3,(H,29,31)
InChIKeyUIWCGGFZXDBAFW-UHFFFAOYSA-N
MW568.96 g/mol
LogP4.98
Rot. Bonds8

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

4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 126760873) has the molecular formula C24H20ClF3N4O5S and a molecular weight of 568.96 g/mol. Its IUPAC name is 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID126760873
Molecular FormulaC24H20ClF3N4O5S
Molecular Weight568.96 g/mol
Exact Mass568.08
IUPAC Name4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCN(c1cc(C)cnc1C(=O)c1c(OC)cnc2[nH]ccc12)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H20ClF3N4O5S/c1-13-8-18(21(30-10-13)22(33)20-15-6-7-29-23(15)31-11-19(20)37-3)32(12-36-2)38(34,35)14-4-5-17(25)16(9-14)24(26,27)28/h4-11H,12H2,1-3H3,(H,29,31)
InChIKeyUIWCGGFZXDBAFW-UHFFFAOYSA-N
XLogP4.98
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.96
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 126760873) is 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cc(C)cnc1C(=O)c1c(OC)cnc2[nH]ccc12)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UIWCGGFZXDBAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O5S/c1-13-8-18(21(30-10-13)22(33)20-15-6-7-29-23(15)31-11-19(20)37-3)32(12-36-2)38(34,35)14-4-5-17(25)16(9-14)24(26,27)28/h4-11H,12H2,1-3H3,(H,29,31).
What are the key properties of 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 568.96 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(methoxymethyl)-N-[2-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 126760873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).