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

C28H26ClF2N3O5S — CID 73387938

IUPAC1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)CC)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C28H26ClF2N3O5S/c1-4-12-40(37,38)33-23-11-10-22(30)25(26(23)31)27(36)21-15-34(16(3)39-24(35)5-2)28-20(21)13-18(14-32-28)17-6-8-19(29)9-7-17/h6-11,13-16,33H,4-5,12H2,1-3H3
InChIKeyDRACPWDHHKZFCU-UHFFFAOYSA-N
MW590.05 g/mol
LogP6.49
Rot. Bonds10

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

1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate (PubChem CID 73387938) has the molecular formula C28H26ClF2N3O5S and a molecular weight of 590.05 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate
PubChem CID73387938
Molecular FormulaC28H26ClF2N3O5S
Molecular Weight590.05 g/mol
Exact Mass589.12
IUPAC Name1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)CC)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C28H26ClF2N3O5S/c1-4-12-40(37,38)33-23-11-10-22(30)25(26(23)31)27(36)21-15-34(16(3)39-24(35)5-2)28-20(21)13-18(14-32-28)17-6-8-19(29)9-7-17/h6-11,13-16,33H,4-5,12H2,1-3H3
InChIKeyDRACPWDHHKZFCU-UHFFFAOYSA-N
XLogP6.49
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.05
LogP ≤ 56.49
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]ethyl propanoate?
The IUPAC name of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate (CID 73387938) is 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 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]ethyl propanoate?
The canonical SMILES for 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)CC)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]ethyl propanoate?
The InChIKey is DRACPWDHHKZFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O5S/c1-4-12-40(37,38)33-23-11-10-22(30)25(26(23)31)27(36)21-15-34(16(3)39-24(35)5-2)28-20(21)13-18(14-32-28)17-6-8-19(29)9-7-17/h6-11,13-16,33H,4-5,12H2,1-3H3.
What are the key properties of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate?
1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate has a molecular weight of 590.05 g/mol, XLogP of 6.49, 10 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]ethyl propanoate is sourced from PubChem (CID 73387938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).