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

C24H20ClF2N3O3S — CID 66646742

IUPACN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C24H20ClF2N3O3S/c1-2-3-10-34(32,33)30-20-9-8-19(26)21(22(20)27)23(31)18-13-29-24-17(18)11-15(12-28-24)14-4-6-16(25)7-5-14/h4-9,11-13,30H,2-3,10H2,1H3,(H,28,29)
InChIKeyFEMIDQRHVCZTBV-UHFFFAOYSA-N
MW503.96 g/mol
LogP5.93
Rot. Bonds8

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

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide (PubChem CID 66646742) has the molecular formula C24H20ClF2N3O3S and a molecular weight of 503.96 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide
PubChem CID66646742
Molecular FormulaC24H20ClF2N3O3S
Molecular Weight503.96 g/mol
Exact Mass503.09
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C24H20ClF2N3O3S/c1-2-3-10-34(32,33)30-20-9-8-19(26)21(22(20)27)23(31)18-13-29-24-17(18)11-15(12-28-24)14-4-6-16(25)7-5-14/h4-9,11-13,30H,2-3,10H2,1H3,(H,28,29)
InChIKeyFEMIDQRHVCZTBV-UHFFFAOYSA-N
XLogP5.93
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 55.93
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]butane-1-sulfonamide?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide (CID 66646742) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide is CCCCS(=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]butane-1-sulfonamide?
The InChIKey is FEMIDQRHVCZTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N3O3S/c1-2-3-10-34(32,33)30-20-9-8-19(26)21(22(20)27)23(31)18-13-29-24-17(18)11-15(12-28-24)14-4-6-16(25)7-5-14/h4-9,11-13,30H,2-3,10H2,1H3,(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]butane-1-sulfonamide?
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide has a molecular weight of 503.96 g/mol, XLogP of 5.93, 8 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]butane-1-sulfonamide is sourced from PubChem (CID 66646742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).