N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide

About N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide

N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide (PubChem CID 178007344) has the molecular formula C27H22F2N4O5S and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide.

Molecular Properties

Compound Name	N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide
PubChem CID	178007344
Molecular Formula	C27H22F2N4O5S
Molecular Weight	552.56 g/mol
Exact Mass	552.13
IUPAC Name	N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide
SMILES	O=Cc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CCC6(CC6)C5)c4F)c3c2)cc1O
InChI	InChI=1S/C27H22F2N4O5S/c28-20-3-4-21(32-39(37,38)33-8-7-27(14-33)5-6-27)24(29)23(20)25(36)19-12-31-26-18(19)9-17(11-30-26)15-1-2-16(13-34)22(35)10-15/h1-4,9-13,32,35H,5-8,14H2,(H,30,31)
InChIKey	NVYQMKIEPXXCHD-UHFFFAOYSA-N
XLogP	4.40
TPSA	132.46 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide (CID 178007344) is N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide is O=Cc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CCC6(CC6)C5)c4F)c3c2)cc1O.

What is the InChIKey of N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide?

The InChIKey is NVYQMKIEPXXCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O5S/c28-20-3-4-21(32-39(37,38)33-8-7-27(14-33)5-6-27)24(29)23(20)25(36)19-12-31-26-18(19)9-17(11-30-26)15-1-2-16(13-34)22(35)10-15/h1-4,9-13,32,35H,5-8,14H2,(H,30,31).

What are the key properties of N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide?

N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide has a molecular weight of 552.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-(4-formyl-3-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-5-azaspiro[2.4]heptane-5-sulfonamide is sourced from PubChem (CID 178007344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).