N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C26H24ClF2N3O4S — CID 135240248

IUPACN-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)CCC)c4F)c3c2)c(Cl)c1
InChIInChI=1S/C26H24ClF2N3O4S/c1-3-9-36-16-5-6-17(20(27)12-16)15-11-18-19(14-31-26(18)30-13-15)25(33)23-21(28)7-8-22(24(23)29)32-37(34,35)10-4-2/h5-8,11-14,32H,3-4,9-10H2,1-2H3,(H,30,31)
InChIKeyXLHVYBXEDNJTQF-UHFFFAOYSA-N
MW548.01 g/mol
LogP6.33
Rot. Bonds10

About N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135240248) has the molecular formula C26H24ClF2N3O4S and a molecular weight of 548.01 g/mol. Its IUPAC name is N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID135240248
Molecular FormulaC26H24ClF2N3O4S
Molecular Weight548.01 g/mol
Exact Mass547.11
IUPAC NameN-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)CCC)c4F)c3c2)c(Cl)c1
InChIInChI=1S/C26H24ClF2N3O4S/c1-3-9-36-16-5-6-17(20(27)12-16)15-11-18-19(14-31-26(18)30-13-15)25(33)23-21(28)7-8-22(24(23)29)32-37(34,35)10-4-2/h5-8,11-14,32H,3-4,9-10H2,1-2H3,(H,30,31)
InChIKeyXLHVYBXEDNJTQF-UHFFFAOYSA-N
XLogP6.33
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.01
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135240248) is N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)CCC)c4F)c3c2)c(Cl)c1.
What is the InChIKey of N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is XLHVYBXEDNJTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O4S/c1-3-9-36-16-5-6-17(20(27)12-16)15-11-18-19(14-31-26(18)30-13-15)25(33)23-21(28)7-8-22(24(23)29)32-37(34,35)10-4-2/h5-8,11-14,32H,3-4,9-10H2,1-2H3,(H,30,31).
What are the key properties of N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 548.01 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135240248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).