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

C24H20ClF3N4O4S — CID 67152409

IUPAC4-chloro-N-[5-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCOc1cnc2[nH]ccc2c1C(=O)c1ncc(C)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H20ClF3N4O4S/c1-3-8-36-19-12-31-23-15(6-7-29-23)20(19)22(33)21-18(9-13(2)11-30-21)32-37(34,35)14-4-5-17(25)16(10-14)24(26,27)28/h4-7,9-12,32H,3,8H2,1-2H3,(H,29,31)
InChIKeyCBTSIPLHWGPIPQ-UHFFFAOYSA-N
MW552.96 g/mol
LogP5.76
Rot. Bonds8

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

4-chloro-N-[5-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 67152409) has the molecular formula C24H20ClF3N4O4S and a molecular weight of 552.96 g/mol. Its IUPAC name is 4-chloro-N-[5-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID67152409
Molecular FormulaC24H20ClF3N4O4S
Molecular Weight552.96 g/mol
Exact Mass552.08
IUPAC Name4-chloro-N-[5-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCOc1cnc2[nH]ccc2c1C(=O)c1ncc(C)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H20ClF3N4O4S/c1-3-8-36-19-12-31-23-15(6-7-29-23)20(19)22(33)21-18(9-13(2)11-30-21)32-37(34,35)14-4-5-17(25)16(10-14)24(26,27)28/h4-7,9-12,32H,3,8H2,1-2H3,(H,29,31)
InChIKeyCBTSIPLHWGPIPQ-UHFFFAOYSA-N
XLogP5.76
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.96
LogP ≤ 55.76
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-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 67152409) is 4-chloro-N-[5-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is CCCOc1cnc2[nH]ccc2c1C(=O)c1ncc(C)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CBTSIPLHWGPIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O4S/c1-3-8-36-19-12-31-23-15(6-7-29-23)20(19)22(33)21-18(9-13(2)11-30-21)32-37(34,35)14-4-5-17(25)16(10-14)24(26,27)28/h4-7,9-12,32H,3,8H2,1-2H3,(H,29,31).
What are the key properties of 4-chloro-N-[5-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 552.96 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-methyl-2-(5-propoxy-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67152409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).