N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C24H21F2N3O4S — CID 58087731

IUPACN-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(OC)c4)cc23)c1F
InChIInChI=1S/C24H21F2N3O4S/c1-3-9-34(31,32)29-20-8-7-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-15(12-27-24)14-5-4-6-16(10-14)33-2/h4-8,10-13,29H,3,9H2,1-2H3,(H,27,28)
InChIKeyPXSPYVGMAWDTSG-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.90
Rot. Bonds8

About N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 58087731) has the molecular formula C24H21F2N3O4S and a molecular weight of 485.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID58087731
Molecular FormulaC24H21F2N3O4S
Molecular Weight485.51 g/mol
Exact Mass485.12
IUPAC NameN-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(OC)c4)cc23)c1F
InChIInChI=1S/C24H21F2N3O4S/c1-3-9-34(31,32)29-20-8-7-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-15(12-27-24)14-5-4-6-16(10-14)33-2/h4-8,10-13,29H,3,9H2,1-2H3,(H,27,28)
InChIKeyPXSPYVGMAWDTSG-UHFFFAOYSA-N
XLogP4.90
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 58087731) is N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(OC)c4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is PXSPYVGMAWDTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O4S/c1-3-9-34(31,32)29-20-8-7-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-15(12-27-24)14-5-4-6-16(10-14)33-2/h4-8,10-13,29H,3,9H2,1-2H3,(H,27,28).
What are the key properties of N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 485.51 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58087731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).