but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile

C21H19N5O6S — CID 67400271

IUPACbut-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
SMILESCNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2cccnc2)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H15N5O2S.C4H4O4/c1-19-10-13-8-17(15-5-3-7-21-16(15)9-18)22(12-13)25(23,24)14-4-2-6-20-11-14;5-3(6)1-2-4(7)8/h2-8,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJQEVPDYNKLQVAU-UHFFFAOYSA-N
MW469.48 g/mol
LogP1.48
Rot. Bonds7

About but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile

but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile (PubChem CID 67400271) has the molecular formula C21H19N5O6S and a molecular weight of 469.48 g/mol. Its IUPAC name is but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Namebut-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
PubChem CID67400271
Molecular FormulaC21H19N5O6S
Molecular Weight469.48 g/mol
Exact Mass469.11
IUPAC Namebut-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
SMILESCNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2cccnc2)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H15N5O2S.C4H4O4/c1-19-10-13-8-17(15-5-3-7-21-16(15)9-18)22(12-13)25(23,24)14-4-2-6-20-11-14;5-3(6)1-2-4(7)8/h2-8,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJQEVPDYNKLQVAU-UHFFFAOYSA-N
XLogP1.48
TPSA175.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile?
The IUPAC name of but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile (CID 67400271) is but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile is CNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2cccnc2)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile?
The InChIKey is JQEVPDYNKLQVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S.C4H4O4/c1-19-10-13-8-17(15-5-3-7-21-16(15)9-18)22(12-13)25(23,24)14-4-2-6-20-11-14;5-3(6)1-2-4(7)8/h2-8,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile?
but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile has a molecular weight of 469.48 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 67400271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).