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

C30H32Cl2F2N4O5S — CID 86711096

IUPAC[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)[C@@H](N)CC(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.Cl
InChIInChI=1S/C30H31ClF2N4O5S.ClH/c1-4-11-43(40,41)36-25-10-9-23(32)26(27(25)33)28(38)22-15-37(16-42-30(39)24(34)12-17(2)3)29-21(22)13-19(14-35-29)18-5-7-20(31)8-6-18;/h5-10,13-15,17,24,36H,4,11-12,16,34H2,1-3H3;1H/t24-;/m0./s1
InChIKeyIJRMHBBDHUYOSF-JIDHJSLPSA-N
MW669.58 g/mol
LogP6.31
Rot. Bonds12

About [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride

[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride (PubChem CID 86711096) has the molecular formula C30H32Cl2F2N4O5S and a molecular weight of 669.58 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride
PubChem CID86711096
Molecular FormulaC30H32Cl2F2N4O5S
Molecular Weight669.58 g/mol
Exact Mass668.14
IUPAC Name[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)[C@@H](N)CC(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.Cl
InChIInChI=1S/C30H31ClF2N4O5S.ClH/c1-4-11-43(40,41)36-25-10-9-23(32)26(27(25)33)28(38)22-15-37(16-42-30(39)24(34)12-17(2)3)29-21(22)13-19(14-35-29)18-5-7-20(31)8-6-18;/h5-10,13-15,17,24,36H,4,11-12,16,34H2,1-3H3;1H/t24-;/m0./s1
InChIKeyIJRMHBBDHUYOSF-JIDHJSLPSA-N
XLogP6.31
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.58
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride with MolForge

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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 (2S)-2-amino-4-methylpentanoate;hydrochloride?
The IUPAC name of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride (CID 86711096) is [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;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 (2S)-2-amino-4-methylpentanoate;hydrochloride?
The canonical SMILES for [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)[C@@H](N)CC(C)C)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 (2S)-2-amino-4-methylpentanoate;hydrochloride?
The InChIKey is IJRMHBBDHUYOSF-JIDHJSLPSA-N. The full InChI is InChI=1S/C30H31ClF2N4O5S.ClH/c1-4-11-43(40,41)36-25-10-9-23(32)26(27(25)33)28(38)22-15-37(16-42-30(39)24(34)12-17(2)3)29-21(22)13-19(14-35-29)18-5-7-20(31)8-6-18;/h5-10,13-15,17,24,36H,4,11-12,16,34H2,1-3H3;1H/t24-;/m0./s1.
What are the key properties of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride?
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride has a molecular weight of 669.58 g/mol, XLogP of 6.31, 12 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 (2S)-2-amino-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 86711096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).