N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide

C30H22ClF2N3O4S — CID 73387722

IUPACN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)N(C(=O)c1ccccc1)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C30H22ClF2N3O4S/c1-2-14-41(39,40)36(30(38)19-6-4-3-5-7-19)25-13-12-24(32)26(27(25)33)28(37)23-17-35-29-22(23)15-20(16-34-29)18-8-10-21(31)11-9-18/h3-13,15-17H,2,14H2,1H3,(H,34,35)
InChIKeyUGLKYKFZCDSKIM-UHFFFAOYSA-N
MW594.04 g/mol
LogP6.78
Rot. Bonds8

About N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide (PubChem CID 73387722) has the molecular formula C30H22ClF2N3O4S and a molecular weight of 594.04 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide
PubChem CID73387722
Molecular FormulaC30H22ClF2N3O4S
Molecular Weight594.04 g/mol
Exact Mass593.10
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)N(C(=O)c1ccccc1)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C30H22ClF2N3O4S/c1-2-14-41(39,40)36(30(38)19-6-4-3-5-7-19)25-13-12-24(32)26(27(25)33)28(37)23-17-35-29-22(23)15-20(16-34-29)18-8-10-21(31)11-9-18/h3-13,15-17H,2,14H2,1H3,(H,34,35)
InChIKeyUGLKYKFZCDSKIM-UHFFFAOYSA-N
XLogP6.78
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.04
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide (CID 73387722) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide is CCCS(=O)(=O)N(C(=O)c1ccccc1)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide?
The InChIKey is UGLKYKFZCDSKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF2N3O4S/c1-2-14-41(39,40)36(30(38)19-6-4-3-5-7-19)25-13-12-24(32)26(27(25)33)28(37)23-17-35-29-22(23)15-20(16-34-29)18-8-10-21(31)11-9-18/h3-13,15-17H,2,14H2,1H3,(H,34,35).
What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide?
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide has a molecular weight of 594.04 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-propylsulfonylbenzamide is sourced from PubChem (CID 73387722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).