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

C25H23F2N3O4S — CID 146302412

IUPACN-[2,4-difluoro-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC)cc4C)cc23)c1F
InChIInChI=1S/C25H23F2N3O4S/c1-4-9-35(32,33)30-21-8-7-20(26)22(23(21)27)24(31)19-13-29-25-18(19)11-15(12-28-25)17-6-5-16(34-3)10-14(17)2/h5-8,10-13,30H,4,9H2,1-3H3,(H,28,29)
InChIKeySWHIJNODLIHKGD-UHFFFAOYSA-N
MW499.54 g/mol
LogP5.21
Rot. Bonds8

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

N-[2,4-difluoro-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 146302412) has the molecular formula C25H23F2N3O4S and a molecular weight of 499.54 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID146302412
Molecular FormulaC25H23F2N3O4S
Molecular Weight499.54 g/mol
Exact Mass499.14
IUPAC NameN-[2,4-difluoro-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC)cc4C)cc23)c1F
InChIInChI=1S/C25H23F2N3O4S/c1-4-9-35(32,33)30-21-8-7-20(26)22(23(21)27)24(31)19-13-29-25-18(19)11-15(12-28-25)17-6-5-16(34-3)10-14(17)2/h5-8,10-13,30H,4,9H2,1-3H3,(H,28,29)
InChIKeySWHIJNODLIHKGD-UHFFFAOYSA-N
XLogP5.21
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.21
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-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 146302412) is N-[2,4-difluoro-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OC)cc4C)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is SWHIJNODLIHKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4S/c1-4-9-35(32,33)30-21-8-7-20(26)22(23(21)27)24(31)19-13-29-25-18(19)11-15(12-28-25)17-6-5-16(34-3)10-14(17)2/h5-8,10-13,30H,4,9H2,1-3H3,(H,28,29).
What are the key properties of N-[2,4-difluoro-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 499.54 g/mol, XLogP of 5.21, 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-(4-methoxy-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 146302412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).