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

C31H30ClF2N3O5S — CID 73388038

IUPAC1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)C3CCCC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C31H30ClF2N3O5S/c1-3-14-43(40,41)36-26-13-12-25(33)27(28(26)34)29(38)24-17-37(18(2)42-31(39)20-6-4-5-7-20)30-23(24)15-21(16-35-30)19-8-10-22(32)11-9-19/h8-13,15-18,20,36H,3-7,14H2,1-2H3
InChIKeyYCDQWSLLPZWHIU-UHFFFAOYSA-N
MW630.11 g/mol
LogP7.27
Rot. Bonds10

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

1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate (PubChem CID 73388038) has the molecular formula C31H30ClF2N3O5S and a molecular weight of 630.11 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 cyclopentanecarboxylate.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate
PubChem CID73388038
Molecular FormulaC31H30ClF2N3O5S
Molecular Weight630.11 g/mol
Exact Mass629.16
IUPAC Name1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)C3CCCC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C31H30ClF2N3O5S/c1-3-14-43(40,41)36-26-13-12-25(33)27(28(26)34)29(38)24-17-37(18(2)42-31(39)20-6-4-5-7-20)30-23(24)15-21(16-35-30)19-8-10-22(32)11-9-19/h8-13,15-18,20,36H,3-7,14H2,1-2H3
InChIKeyYCDQWSLLPZWHIU-UHFFFAOYSA-N
XLogP7.27
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.11
LogP ≤ 57.27
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 cyclopentanecarboxylate?
The IUPAC name of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate (CID 73388038) is 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate.
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 cyclopentanecarboxylate?
The canonical SMILES for 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)C3CCCC3)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 cyclopentanecarboxylate?
The InChIKey is YCDQWSLLPZWHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N3O5S/c1-3-14-43(40,41)36-26-13-12-25(33)27(28(26)34)29(38)24-17-37(18(2)42-31(39)20-6-4-5-7-20)30-23(24)15-21(16-35-30)19-8-10-22(32)11-9-19/h8-13,15-18,20,36H,3-7,14H2,1-2H3.
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 cyclopentanecarboxylate?
1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate has a molecular weight of 630.11 g/mol, XLogP of 7.27, 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 cyclopentanecarboxylate is sourced from PubChem (CID 73388038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).