6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide

C22H27N5O3S — CID 153396271

IUPAC6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide
SMILES[2H]C([2H])([2H])n1cc(-c2cc(S(=O)(=O)NCC)cnc2N2CCC3(CC2)CC3)c2cc[nH]c2c1=O
InChIInChI=1S/C22H27N5O3S/c1-3-25-31(29,30)15-12-17(18-14-26(2)21(28)19-16(18)4-9-23-19)20(24-13-15)27-10-7-22(5-6-22)8-11-27/h4,9,12-14,23,25H,3,5-8,10-11H2,1-2H3/i2D3
InChIKeyJBHFFKHUFMIWIW-BMSJAHLVSA-N
MW444.58 g/mol
LogP2.61
Rot. Bonds6

About 6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide

6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide (PubChem CID 153396271) has the molecular formula C22H27N5O3S and a molecular weight of 444.58 g/mol. Its IUPAC name is 6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide
PubChem CID153396271
Molecular FormulaC22H27N5O3S
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Name6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide
SMILES[2H]C([2H])([2H])n1cc(-c2cc(S(=O)(=O)NCC)cnc2N2CCC3(CC2)CC3)c2cc[nH]c2c1=O
InChIInChI=1S/C22H27N5O3S/c1-3-25-31(29,30)15-12-17(18-14-26(2)21(28)19-16(18)4-9-23-19)20(24-13-15)27-10-7-22(5-6-22)8-11-27/h4,9,12-14,23,25H,3,5-8,10-11H2,1-2H3/i2D3
InChIKeyJBHFFKHUFMIWIW-BMSJAHLVSA-N
XLogP2.61
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide (CID 153396271) is 6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide is [2H]C([2H])([2H])n1cc(-c2cc(S(=O)(=O)NCC)cnc2N2CCC3(CC2)CC3)c2cc[nH]c2c1=O.
What is the InChIKey of 6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide?
The InChIKey is JBHFFKHUFMIWIW-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-3-25-31(29,30)15-12-17(18-14-26(2)21(28)19-16(18)4-9-23-19)20(24-13-15)27-10-7-22(5-6-22)8-11-27/h4,9,12-14,23,25H,3,5-8,10-11H2,1-2H3/i2D3.
What are the key properties of 6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide?
6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide has a molecular weight of 444.58 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-azaspiro[2.5]octan-6-yl)-N-ethyl-5-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 153396271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).