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

C24H19ClF2N4O3S — CID 90116498

IUPACN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C24H19ClF2N4O3S/c25-16-5-3-14(4-6-16)15-11-17-18(13-29-24(17)28-12-15)23(32)21-19(26)7-8-20(22(21)27)30-35(33,34)31-9-1-2-10-31/h3-8,11-13,30H,1-2,9-10H2,(H,28,29)
InChIKeyCECKJSUSELMPOU-UHFFFAOYSA-N
MW516.96 g/mol
LogP5.14
Rot. Bonds6

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

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide (PubChem CID 90116498) has the molecular formula C24H19ClF2N4O3S and a molecular weight of 516.96 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
PubChem CID90116498
Molecular FormulaC24H19ClF2N4O3S
Molecular Weight516.96 g/mol
Exact Mass516.08
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C24H19ClF2N4O3S/c25-16-5-3-14(4-6-16)15-11-17-18(13-29-24(17)28-12-15)23(32)21-19(26)7-8-20(22(21)27)30-35(33,34)31-9-1-2-10-31/h3-8,11-13,30H,1-2,9-10H2,(H,28,29)
InChIKeyCECKJSUSELMPOU-UHFFFAOYSA-N
XLogP5.14
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide (CID 90116498) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide?
The InChIKey is CECKJSUSELMPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N4O3S/c25-16-5-3-14(4-6-16)15-11-17-18(13-29-24(17)28-12-15)23(32)21-19(26)7-8-20(22(21)27)30-35(33,34)31-9-1-2-10-31/h3-8,11-13,30H,1-2,9-10H2,(H,28,29).
What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide?
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide has a molecular weight of 516.96 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 90116498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).