N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide

C23H20ClF2N3O3S — CID 58087879

IUPACN-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H20ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,22,29-30H,2,9H2,1H3,(H,27,28)
InChIKeyIRZWZKPMKFMGFK-UHFFFAOYSA-N
MW491.95 g/mol
LogP5.39
Rot. Bonds7

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

N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58087879) has the molecular formula C23H20ClF2N3O3S and a molecular weight of 491.95 g/mol. Its IUPAC name is N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID58087879
Molecular FormulaC23H20ClF2N3O3S
Molecular Weight491.95 g/mol
Exact Mass491.09
IUPAC NameN-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H20ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,22,29-30H,2,9H2,1H3,(H,27,28)
InChIKeyIRZWZKPMKFMGFK-UHFFFAOYSA-N
XLogP5.39
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58087879) is N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is IRZWZKPMKFMGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,22,29-30H,2,9H2,1H3,(H,27,28).
What are the key properties of N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 491.95 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58087879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).