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

C24H21ClF3N4O5S+ — CID 58268347

IUPAC4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2c(OC(C)C)c[n+](O)c3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C24H20ClF3N4O5S/c1-12(2)37-19-11-32(34)23-15(6-7-29-23)20(19)22(33)21-18(8-13(3)10-30-21)31-38(35,36)14-4-5-17(25)16(9-14)24(26,27)28/h4-12,34H,1-3H3,(H,31,33)/p+1
InChIKeyGHILLRGVPGSSMI-UHFFFAOYSA-O
MW569.97 g/mol
LogP4.89
Rot. Bonds7

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

4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268347) has the molecular formula C24H21ClF3N4O5S+ and a molecular weight of 569.97 g/mol. Its IUPAC name is 4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268347
Molecular FormulaC24H21ClF3N4O5S+
Molecular Weight569.97 g/mol
Exact Mass569.09
IUPAC Name4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2c(OC(C)C)c[n+](O)c3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C24H20ClF3N4O5S/c1-12(2)37-19-11-32(34)23-15(6-7-29-23)20(19)22(33)21-18(8-13(3)10-30-21)31-38(35,36)14-4-5-17(25)16(9-14)24(26,27)28/h4-12,34H,1-3H3,(H,31,33)/p+1
InChIKeyGHILLRGVPGSSMI-UHFFFAOYSA-O
XLogP4.89
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.97
LogP ≤ 54.89
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 4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58268347) is 4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cnc(C(=O)c2c(OC(C)C)c[n+](O)c3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GHILLRGVPGSSMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20ClF3N4O5S/c1-12(2)37-19-11-32(34)23-15(6-7-29-23)20(19)22(33)21-18(8-13(3)10-30-21)31-38(35,36)14-4-5-17(25)16(9-14)24(26,27)28/h4-12,34H,1-3H3,(H,31,33)/p+1.
What are the key properties of 4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 569.97 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(7-hydroxy-5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).