formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine

C19H20N4O4S — CID 159076413

IUPACformic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine
SMILESCN1CC=C(c2cn(S(=O)(=O)c3cccnc3)c3cccnc23)CC1.O=CO
InChIInChI=1S/C18H18N4O2S.CH2O2/c1-21-10-6-14(7-11-21)16-13-22(17-5-3-9-20-18(16)17)25(23,24)15-4-2-8-19-12-15;2-1-3/h2-6,8-9,12-13H,7,10-11H2,1H3;1H,(H,2,3)
InChIKeyKAHPQJGCLWTRNA-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.09
Rot. Bonds3

About formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine

formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine (PubChem CID 159076413) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Nameformic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine
PubChem CID159076413
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Nameformic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine
SMILESCN1CC=C(c2cn(S(=O)(=O)c3cccnc3)c3cccnc23)CC1.O=CO
InChIInChI=1S/C18H18N4O2S.CH2O2/c1-21-10-6-14(7-11-21)16-13-22(17-5-3-9-20-18(16)17)25(23,24)15-4-2-8-19-12-15;2-1-3/h2-6,8-9,12-13H,7,10-11H2,1H3;1H,(H,2,3)
InChIKeyKAHPQJGCLWTRNA-UHFFFAOYSA-N
XLogP2.09
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine?
The IUPAC name of formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine (CID 159076413) is formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine?
The canonical SMILES for formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine is CN1CC=C(c2cn(S(=O)(=O)c3cccnc3)c3cccnc23)CC1.O=CO.
What is the InChIKey of formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine?
The InChIKey is KAHPQJGCLWTRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S.CH2O2/c1-21-10-6-14(7-11-21)16-13-22(17-5-3-9-20-18(16)17)25(23,24)15-4-2-8-19-12-15;2-1-3/h2-6,8-9,12-13H,7,10-11H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine?
formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine has a molecular weight of 400.46 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 159076413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).