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

C24H19F2N7O3S — CID 53261661

IUPACN-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(-n5ccnc5)nc4)cc23)c1F
InChIInChI=1S/C24H19F2N7O3S/c1-2-7-37(35,36)32-19-4-3-18(25)20(21(19)26)22(34)17-12-29-23-16(17)8-14(9-28-23)15-10-30-24(31-11-15)33-6-5-27-13-33/h3-6,8-13,32H,2,7H2,1H3,(H,28,29)
InChIKeyUSXLUXVDMGKIEK-UHFFFAOYSA-N
MW523.53 g/mol
LogP3.87
Rot. Bonds8

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

N-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 53261661) has the molecular formula C24H19F2N7O3S and a molecular weight of 523.53 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID53261661
Molecular FormulaC24H19F2N7O3S
Molecular Weight523.53 g/mol
Exact Mass523.12
IUPAC NameN-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(-n5ccnc5)nc4)cc23)c1F
InChIInChI=1S/C24H19F2N7O3S/c1-2-7-37(35,36)32-19-4-3-18(25)20(21(19)26)22(34)17-12-29-23-16(17)8-14(9-28-23)15-10-30-24(31-11-15)33-6-5-27-13-33/h3-6,8-13,32H,2,7H2,1H3,(H,28,29)
InChIKeyUSXLUXVDMGKIEK-UHFFFAOYSA-N
XLogP3.87
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 53261661) is N-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(-n5ccnc5)nc4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is USXLUXVDMGKIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N7O3S/c1-2-7-37(35,36)32-19-4-3-18(25)20(21(19)26)22(34)17-12-29-23-16(17)8-14(9-28-23)15-10-30-24(31-11-15)33-6-5-27-13-33/h3-6,8-13,32H,2,7H2,1H3,(H,28,29).
What are the key properties of N-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 523.53 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 53261661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).