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

C30H30ClF2N3O5S — CID 73387937

IUPAC[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(OC(=O)CC)C(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C30H30ClF2N3O5S/c1-5-13-42(39,40)35-24-12-11-23(32)26(27(24)33)28(38)22-16-36(30(17(3)4)41-25(37)6-2)29-21(22)14-19(15-34-29)18-7-9-20(31)10-8-18/h7-12,14-17,30,35H,5-6,13H2,1-4H3
InChIKeyQUGLFCIDFVNHCY-UHFFFAOYSA-N
MW618.10 g/mol
LogP7.13
Rot. Bonds11

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

[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate (PubChem CID 73387937) has the molecular formula C30H30ClF2N3O5S and a molecular weight of 618.10 g/mol. Its IUPAC name is [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate.

Molecular Properties

Compound Name[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate
PubChem CID73387937
Molecular FormulaC30H30ClF2N3O5S
Molecular Weight618.10 g/mol
Exact Mass617.16
IUPAC Name[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(OC(=O)CC)C(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C30H30ClF2N3O5S/c1-5-13-42(39,40)35-24-12-11-23(32)26(27(24)33)28(38)22-16-36(30(17(3)4)41-25(37)6-2)29-21(22)14-19(15-34-29)18-7-9-20(31)10-8-18/h7-12,14-17,30,35H,5-6,13H2,1-4H3
InChIKeyQUGLFCIDFVNHCY-UHFFFAOYSA-N
XLogP7.13
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.10
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate?
The IUPAC name of [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate (CID 73387937) is [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate.
What is the SMILES notation for [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate?
The canonical SMILES for [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(OC(=O)CC)C(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate?
The InChIKey is QUGLFCIDFVNHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N3O5S/c1-5-13-42(39,40)35-24-12-11-23(32)26(27(24)33)28(38)22-16-36(30(17(3)4)41-25(37)6-2)29-21(22)14-19(15-34-29)18-7-9-20(31)10-8-18/h7-12,14-17,30,35H,5-6,13H2,1-4H3.
What are the key properties of [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate?
[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate has a molecular weight of 618.10 g/mol, XLogP of 7.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate is sourced from PubChem (CID 73387937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).