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

C30H32Cl2F2N4O5S — CID 122420362

IUPAC[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-3-methylpentanoate;hydrochloride
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)[C@@H](N)C(C)CC)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.Cl
InChIInChI=1S/C30H31ClF2N4O5S.ClH/c1-4-12-43(40,41)36-24-11-10-23(32)25(26(24)33)28(38)22-15-37(16-42-30(39)27(34)17(3)5-2)29-21(22)13-19(14-35-29)18-6-8-20(31)9-7-18;/h6-11,13-15,17,27,36H,4-5,12,16,34H2,1-3H3;1H/t17?,27-;/m0./s1
InChIKeyJRUJWDPDQCMMLC-QYLDNYFRSA-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-3-methylpentanoate;hydrochloride

[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-3-methylpentanoate;hydrochloride (PubChem CID 122420362) 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-3-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-3-methylpentanoate;hydrochloride
PubChem CID122420362
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-3-methylpentanoate;hydrochloride
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)[C@@H](N)C(C)CC)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.Cl
InChIInChI=1S/C30H31ClF2N4O5S.ClH/c1-4-12-43(40,41)36-24-11-10-23(32)25(26(24)33)28(38)22-15-37(16-42-30(39)27(34)17(3)5-2)29-21(22)13-19(14-35-29)18-6-8-20(31)9-7-18;/h6-11,13-15,17,27,36H,4-5,12,16,34H2,1-3H3;1H/t17?,27-;/m0./s1
InChIKeyJRUJWDPDQCMMLC-QYLDNYFRSA-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-3-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-3-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-3-methylpentanoate;hydrochloride (CID 122420362) is [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-3-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-3-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-3-methylpentanoate;hydrochloride is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)[C@@H](N)C(C)CC)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-3-methylpentanoate;hydrochloride?
The InChIKey is JRUJWDPDQCMMLC-QYLDNYFRSA-N. The full InChI is InChI=1S/C30H31ClF2N4O5S.ClH/c1-4-12-43(40,41)36-24-11-10-23(32)25(26(24)33)28(38)22-15-37(16-42-30(39)27(34)17(3)5-2)29-21(22)13-19(14-35-29)18-6-8-20(31)9-7-18;/h6-11,13-15,17,27,36H,4-5,12,16,34H2,1-3H3;1H/t17?,27-;/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-3-methylpentanoate;hydrochloride?
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-3-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-3-methylpentanoate;hydrochloride is sourced from PubChem (CID 122420362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).