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

C31H32Cl2F2N4O5S — CID 73388149

IUPAC[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;hydrochloride
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CC3CCNCC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.Cl
InChIInChI=1S/C31H31ClF2N4O5S.ClH/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;1H
InChIKeyLSKLODKLSSWEEV-UHFFFAOYSA-N
MW681.59 g/mol
LogP6.33
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;hydrochloride

[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;hydrochloride (PubChem CID 73388149) has the molecular formula C31H32Cl2F2N4O5S and a molecular weight of 681.59 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;hydrochloride.

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;hydrochloride
PubChem CID73388149
Molecular FormulaC31H32Cl2F2N4O5S
Molecular Weight681.59 g/mol
Exact Mass680.14
IUPAC Name[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;hydrochloride
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CC3CCNCC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.Cl
InChIInChI=1S/C31H31ClF2N4O5S.ClH/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;1H
InChIKeyLSKLODKLSSWEEV-UHFFFAOYSA-N
XLogP6.33
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.59
LogP ≤ 56.33
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;hydrochloride?
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;hydrochloride (CID 73388149) is [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;hydrochloride.
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;hydrochloride?
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;hydrochloride is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CC3CCNCC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.Cl.
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;hydrochloride?
The InChIKey is LSKLODKLSSWEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N4O5S.ClH/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;1H.
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;hydrochloride?
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;hydrochloride has a molecular weight of 681.59 g/mol, XLogP of 6.33, 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;hydrochloride is sourced from PubChem (CID 73388149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).