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

C23H18ClF3N4O4S — CID 58268173

IUPAC4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCc1cnc(C(=O)c2c(C)cnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C23H18ClF3N4O4S/c1-12-9-30-22-15(5-6-28-22)19(12)21(32)20-18(7-13(10-29-20)11-35-2)31-36(33,34)14-3-4-17(24)16(8-14)23(25,26)27/h3-10,31H,11H2,1-2H3,(H,28,30)
InChIKeyIIAGUZFQIWTOLI-UHFFFAOYSA-N
MW538.94 g/mol
LogP5.12
Rot. Bonds7

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

4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268173) has the molecular formula C23H18ClF3N4O4S and a molecular weight of 538.94 g/mol. Its IUPAC name is 4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268173
Molecular FormulaC23H18ClF3N4O4S
Molecular Weight538.94 g/mol
Exact Mass538.07
IUPAC Name4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCc1cnc(C(=O)c2c(C)cnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C23H18ClF3N4O4S/c1-12-9-30-22-15(5-6-28-22)19(12)21(32)20-18(7-13(10-29-20)11-35-2)31-36(33,34)14-3-4-17(24)16(8-14)23(25,26)27/h3-10,31H,11H2,1-2H3,(H,28,30)
InChIKeyIIAGUZFQIWTOLI-UHFFFAOYSA-N
XLogP5.12
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.94
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58268173) is 4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is COCc1cnc(C(=O)c2c(C)cnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IIAGUZFQIWTOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4S/c1-12-9-30-22-15(5-6-28-22)19(12)21(32)20-18(7-13(10-29-20)11-35-2)31-36(33,34)14-3-4-17(24)16(8-14)23(25,26)27/h3-10,31H,11H2,1-2H3,(H,28,30).
What are the key properties of 4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 538.94 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(methoxymethyl)-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).