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

C23H18ClF2N3O3S — CID 90120675

IUPACN-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c(F)c1
InChIInChI=1S/C23H18ClF2N3O3S/c1-2-7-33(31,32)29-16-9-19(25)21(20(26)10-16)22(30)18-12-28-23-17(18)8-14(11-27-23)13-3-5-15(24)6-4-13/h3-6,8-12,29H,2,7H2,1H3,(H,27,28)
InChIKeyWCJKXQIGIZQRIB-UHFFFAOYSA-N
MW489.93 g/mol
LogP5.54
Rot. Bonds7

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

N-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide (PubChem CID 90120675) has the molecular formula C23H18ClF2N3O3S and a molecular weight of 489.93 g/mol. Its IUPAC name is N-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide
PubChem CID90120675
Molecular FormulaC23H18ClF2N3O3S
Molecular Weight489.93 g/mol
Exact Mass489.07
IUPAC NameN-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c(F)c1
InChIInChI=1S/C23H18ClF2N3O3S/c1-2-7-33(31,32)29-16-9-19(25)21(20(26)10-16)22(30)18-12-28-23-17(18)8-14(11-27-23)13-3-5-15(24)6-4-13/h3-6,8-12,29H,2,7H2,1H3,(H,27,28)
InChIKeyWCJKXQIGIZQRIB-UHFFFAOYSA-N
XLogP5.54
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide (CID 90120675) is N-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c(F)c1.
What is the InChIKey of N-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide?
The InChIKey is WCJKXQIGIZQRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N3O3S/c1-2-7-33(31,32)29-16-9-19(25)21(20(26)10-16)22(30)18-12-28-23-17(18)8-14(11-27-23)13-3-5-15(24)6-4-13/h3-6,8-12,29H,2,7H2,1H3,(H,27,28).
What are the key properties of N-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide?
N-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide has a molecular weight of 489.93 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 90120675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).