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

C30H31ClF2N4O5S — CID 86711097

IUPAC[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)[C@@H](N)CC(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C30H31ClF2N4O5S/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/t24-/m0/s1
InChIKeyQUTXDISJBDRYLR-DEOSSOPVSA-N
MW633.12 g/mol
LogP5.89
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

[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate (PubChem CID 86711097) has the molecular formula C30H31ClF2N4O5S and a molecular weight of 633.12 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.

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
PubChem CID86711097
Molecular FormulaC30H31ClF2N4O5S
Molecular Weight633.12 g/mol
Exact Mass632.17
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
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)[C@@H](N)CC(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C30H31ClF2N4O5S/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/t24-/m0/s1
InChIKeyQUTXDISJBDRYLR-DEOSSOPVSA-N
XLogP5.89
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.12
LogP ≤ 55.89
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 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?
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 (CID 86711097) is [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate.
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?
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 is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)[C@@H](N)CC(C)C)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 (2S)-2-amino-4-methylpentanoate?
The InChIKey is QUTXDISJBDRYLR-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31ClF2N4O5S/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/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?
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 633.12 g/mol, XLogP of 5.89, 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 is sourced from PubChem (CID 86711097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).