(Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile

C19H21FN6O5 — CID 16662695

IUPAC(Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H17FN6O.C4H4O4/c16-12-5-13(7-18)22(10-12)15(23)9-19-3-4-20-14-2-1-11(6-17)8-21-14;5-3(6)1-2-4(7)8/h1-2,8,12-13,19H,3-5,9-10H2,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,13-;/m0./s1
InChIKeyJRBWXQVZEQZDJB-VNNDMRDYSA-N
MW432.41 g/mol
LogP0.13
Rot. Bonds8

About (Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile

(Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 16662695) has the molecular formula C19H21FN6O5 and a molecular weight of 432.41 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID16662695
Molecular FormulaC19H21FN6O5
Molecular Weight432.41 g/mol
Exact Mass432.16
IUPAC Name(Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H17FN6O.C4H4O4/c16-12-5-13(7-18)22(10-12)15(23)9-19-3-4-20-14-2-1-11(6-17)8-21-14;5-3(6)1-2-4(7)8/h1-2,8,12-13,19H,3-5,9-10H2,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,13-;/m0./s1
InChIKeyJRBWXQVZEQZDJB-VNNDMRDYSA-N
XLogP0.13
TPSA179.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-((2-((2-((2S)-2-Cyano-1-pyrrolidinyl)-2-oxoethyl)amino)ethyl)amino)-3-pyridinecarbonitrile
CID 9796290
6-(2-(2-(5-Cyano-4,5-dihydropyrazol-1-yl)-2-oxoethylamino)ethylamino)nicotinonitrile
CID 11403745
6-((3S,5S)-5-((S)-2-cyanopyrrolidine-1-carbonyl)pyrrolidin-3-ylamino)nicotinonitrile
CID 44400445
2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
CID 44417393
1-{2-[4-(5-Trifluoromethyl-pyridin-2-ylamino)-cyclohexylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 10111288
6-{4-[2-(2-Cyano-pyrrolidin-1-yl)-2-oxo-ethylamino]-cyclohexylamino}-nicotinonitrile
CID 10132708
1-{2-[2-(Pyridin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 10912691
6-{2-[2-(2-Cyano-pyrrolidin-1-yl)-2-oxo-ethylamino]-2-methyl-propylamino}-nicotinonitrile
CID 11045633
1-{2-[2-(5-Trifluoromethyl-pyridin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 11056962
1-{2-[2-(3-Trifluoromethyl-pyridin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 11727562
6-{3-[2-(2-Cyano-pyrrolidin-1-yl)-2-oxo-ethylamino]-propylamino}-nicotinonitrile
CID 11809137
6-{2-[2-((S)-5-Cyano-4,5-dihydro-pyrazol-1-yl)-2-oxo-ethylamino]-ethylamino}-nicotinonitrile
CID 44393857

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of (Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile (CID 16662695) is (Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for (Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is JRBWXQVZEQZDJB-VNNDMRDYSA-N. The full InChI is InChI=1S/C15H17FN6O.C4H4O4/c16-12-5-13(7-18)22(10-12)15(23)9-19-3-4-20-14-2-1-11(6-17)8-21-14;5-3(6)1-2-4(7)8/h1-2,8,12-13,19H,3-5,9-10H2,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,13-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile?
(Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 432.41 g/mol, XLogP of 0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 16662695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).