[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate

C31H31ClF2N4O5S — CID 73388150

IUPAC[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CC3CCNCC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C31H31ClF2N4O5S/c1-2-13-44(41,42)37-26-8-7-25(33)28(29(26)34)30(40)24-17-38(18-43-27(39)14-19-9-11-35-12-10-19)31-23(24)15-21(16-36-31)20-3-5-22(32)6-4-20/h3-8,15-17,19,35,37H,2,9-14,18H2,1H3
InChIKeyVRZMGPFPSUECLF-UHFFFAOYSA-N
MW645.13 g/mol
LogP5.91
Rot. Bonds11

About [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate

[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate (PubChem CID 73388150) has the molecular formula C31H31ClF2N4O5S and a molecular weight of 645.13 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate
PubChem CID73388150
Molecular FormulaC31H31ClF2N4O5S
Molecular Weight645.13 g/mol
Exact Mass644.17
IUPAC Name[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CC3CCNCC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C31H31ClF2N4O5S/c1-2-13-44(41,42)37-26-8-7-25(33)28(29(26)34)30(40)24-17-38(18-43-27(39)14-19-9-11-35-12-10-19)31-23(24)15-21(16-36-31)20-3-5-22(32)6-4-20/h3-8,15-17,19,35,37H,2,9-14,18H2,1H3
InChIKeyVRZMGPFPSUECLF-UHFFFAOYSA-N
XLogP5.91
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.13
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate?
The IUPAC name of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate (CID 73388150) is [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate.
What is the SMILES notation for [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate?
The canonical SMILES for [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CC3CCNCC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate?
The InChIKey is VRZMGPFPSUECLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N4O5S/c1-2-13-44(41,42)37-26-8-7-25(33)28(29(26)34)30(40)24-17-38(18-43-27(39)14-19-9-11-35-12-10-19)31-23(24)15-21(16-36-31)20-3-5-22(32)6-4-20/h3-8,15-17,19,35,37H,2,9-14,18H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate?
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate has a molecular weight of 645.13 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate is sourced from PubChem (CID 73388150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).