N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide

C23H20F3N4O5S+ — CID 58268126

IUPACN-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1c[n+](O)c2[nH]ccc2c1C(=O)c1ncc(C)cc1NS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O5S/c1-12-8-17(29-36(33,34)14-5-4-13(2)16(9-14)23(24,25)26)20(28-10-12)21(31)19-15-6-7-27-22(15)30(32)11-18(19)35-3/h4-11,32H,1-3H3,(H,29,31)/p+1
InChIKeyCVQDTGPNOGSVLY-UHFFFAOYSA-O
MW521.50 g/mol
LogP3.76
Rot. Bonds6

About N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide

N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268126) has the molecular formula C23H20F3N4O5S+ and a molecular weight of 521.50 g/mol. Its IUPAC name is N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268126
Molecular FormulaC23H20F3N4O5S+
Molecular Weight521.50 g/mol
Exact Mass521.11
IUPAC NameN-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1c[n+](O)c2[nH]ccc2c1C(=O)c1ncc(C)cc1NS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O5S/c1-12-8-17(29-36(33,34)14-5-4-13(2)16(9-14)23(24,25)26)20(28-10-12)21(31)19-15-6-7-27-22(15)30(32)11-18(19)35-3/h4-11,32H,1-3H3,(H,29,31)/p+1
InChIKeyCVQDTGPNOGSVLY-UHFFFAOYSA-O
XLogP3.76
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 58268126) is N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is COc1c[n+](O)c2[nH]ccc2c1C(=O)c1ncc(C)cc1NS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CVQDTGPNOGSVLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19F3N4O5S/c1-12-8-17(29-36(33,34)14-5-4-13(2)16(9-14)23(24,25)26)20(28-10-12)21(31)19-15-6-7-27-22(15)30(32)11-18(19)35-3/h4-11,32H,1-3H3,(H,29,31)/p+1.
What are the key properties of N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 521.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).