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

C30H30ClF2N3O5S — CID 123678408

IUPAC[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 3-methylpentanoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CC(C)CC)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C30H30ClF2N3O5S/c1-4-12-42(39,40)35-25-11-10-24(32)27(28(25)33)29(38)23-16-36(17-41-26(37)13-18(3)5-2)30-22(23)14-20(15-34-30)19-6-8-21(31)9-7-19/h6-11,14-16,18,35H,4-5,12-13,17H2,1-3H3
InChIKeyWTNXJTIMXYWIMC-UHFFFAOYSA-N
MW618.10 g/mol
LogP6.95
Rot. Bonds12

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

[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 3-methylpentanoate (PubChem CID 123678408) has the molecular formula C30H30ClF2N3O5S and a molecular weight of 618.10 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 3-methylpentanoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 3-methylpentanoate
PubChem CID123678408
Molecular FormulaC30H30ClF2N3O5S
Molecular Weight618.10 g/mol
Exact Mass617.16
IUPAC Name[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 3-methylpentanoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CC(C)CC)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C30H30ClF2N3O5S/c1-4-12-42(39,40)35-25-11-10-24(32)27(28(25)33)29(38)23-16-36(17-41-26(37)13-18(3)5-2)30-22(23)14-20(15-34-30)19-6-8-21(31)9-7-19/h6-11,14-16,18,35H,4-5,12-13,17H2,1-3H3
InChIKeyWTNXJTIMXYWIMC-UHFFFAOYSA-N
XLogP6.95
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.10
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Vemurafenib
CID 42611257
Plx-4720
CID 24180719
Vemurafenib impurity 5
CID 58087865
5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 60164663
N-[4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3,5-difluorophenyl]propane-1-sulfonamide
CID 90120675
N-[3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide
CID 153288803
N-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide
CID 102531936
CID 102531937
CID 102531937
N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
CID 49778974
N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 49779040
N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
CID 49779041
N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide
CID 49779110

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 3-methylpentanoate?
The IUPAC name of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 3-methylpentanoate (CID 123678408) is [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 3-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 3-methylpentanoate?
The canonical SMILES for [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 3-methylpentanoate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CC(C)CC)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 3-methylpentanoate?
The InChIKey is WTNXJTIMXYWIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N3O5S/c1-4-12-42(39,40)35-25-11-10-24(32)27(28(25)33)29(38)23-16-36(17-41-26(37)13-18(3)5-2)30-22(23)14-20(15-34-30)19-6-8-21(31)9-7-19/h6-11,14-16,18,35H,4-5,12-13,17H2,1-3H3.
What are the key properties of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 3-methylpentanoate?
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 3-methylpentanoate has a molecular weight of 618.10 g/mol, XLogP of 6.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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 3-methylpentanoate is sourced from PubChem (CID 123678408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).