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

C23H18ClF2N3O4S — CID 129031624

IUPACN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H18ClF2N3O4S/c1-33-8-9-34(31,32)29-19-7-6-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-2-4-15(24)5-3-13/h2-7,10-12,29H,8-9H2,1H3,(H,27,28)
InChIKeyWCGDOCVJCKIBPU-UHFFFAOYSA-N
MW505.93 g/mol
LogP4.78
Rot. Bonds8

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

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methoxyethanesulfonamide (PubChem CID 129031624) has the molecular formula C23H18ClF2N3O4S and a molecular weight of 505.93 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methoxyethanesulfonamide
PubChem CID129031624
Molecular FormulaC23H18ClF2N3O4S
Molecular Weight505.93 g/mol
Exact Mass505.07
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H18ClF2N3O4S/c1-33-8-9-34(31,32)29-19-7-6-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-2-4-15(24)5-3-13/h2-7,10-12,29H,8-9H2,1H3,(H,27,28)
InChIKeyWCGDOCVJCKIBPU-UHFFFAOYSA-N
XLogP4.78
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 54.78
H-Bond Donors ≤ 52
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]-2-methoxyethanesulfonamide?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methoxyethanesulfonamide (CID 129031624) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methoxyethanesulfonamide.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methoxyethanesulfonamide?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methoxyethanesulfonamide is COCCS(=O)(=O)Nc1ccc(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]-2-methoxyethanesulfonamide?
The InChIKey is WCGDOCVJCKIBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N3O4S/c1-33-8-9-34(31,32)29-19-7-6-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-2-4-15(24)5-3-13/h2-7,10-12,29H,8-9H2,1H3,(H,27,28).
What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methoxyethanesulfonamide?
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methoxyethanesulfonamide has a molecular weight of 505.93 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 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]-2-methoxyethanesulfonamide is sourced from PubChem (CID 129031624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).