N-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

C23H19ClF2N4O3S — CID 71698820

IUPACN-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H19ClF2N4O3S/c1-2-9-34(32,33)30-18-8-7-17(25)20(21(18)26)23(31)29-19-12-28-22-16(19)10-14(11-27-22)13-3-5-15(24)6-4-13/h3-8,10-12,30H,2,9H2,1H3,(H,27,28)(H,29,31)
InChIKeyKSEDFLJJZVXEBC-UHFFFAOYSA-N
MW504.95 g/mol
LogP5.57
Rot. Bonds7

About N-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

N-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (PubChem CID 71698820) has the molecular formula C23H19ClF2N4O3S and a molecular weight of 504.95 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
PubChem CID71698820
Molecular FormulaC23H19ClF2N4O3S
Molecular Weight504.95 g/mol
Exact Mass504.08
IUPAC NameN-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H19ClF2N4O3S/c1-2-9-34(32,33)30-18-8-7-17(25)20(21(18)26)23(31)29-19-12-28-22-16(19)10-14(11-27-22)13-3-5-15(24)6-4-13/h3-8,10-12,30H,2,9H2,1H3,(H,27,28)(H,29,31)
InChIKeyKSEDFLJJZVXEBC-UHFFFAOYSA-N
XLogP5.57
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.95
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (CID 71698820) is N-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of N-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The InChIKey is KSEDFLJJZVXEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O3S/c1-2-9-34(32,33)30-18-8-7-17(25)20(21(18)26)23(31)29-19-12-28-22-16(19)10-14(11-27-22)13-3-5-15(24)6-4-13/h3-8,10-12,30H,2,9H2,1H3,(H,27,28)(H,29,31).
What are the key properties of N-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
N-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 504.95 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 71698820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).