(Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine

C26H29FN6O4 — CID 56599592

IUPAC(Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine
SMILESC[C@H](Nc1cc(C2CCCNC2)cc(Nc2cnccn2)n1)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H25FN6.C4H4O4/c1-15(16-4-6-19(23)7-5-16)27-20-11-18(17-3-2-8-24-13-17)12-21(28-20)29-22-14-25-9-10-26-22;5-3(6)1-2-4(7)8/h4-7,9-12,14-15,17,24H,2-3,8,13H2,1H3,(H2,26,27,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-,17?;/m0./s1
InChIKeyJFTIYWXGJNVXKG-AOSNFOGGSA-N
MW508.55 g/mol
LogP4.11
Rot. Bonds8

About (Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine

(Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine (PubChem CID 56599592) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine
PubChem CID56599592
Molecular FormulaC26H29FN6O4
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name(Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine
SMILESC[C@H](Nc1cc(C2CCCNC2)cc(Nc2cnccn2)n1)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H25FN6.C4H4O4/c1-15(16-4-6-19(23)7-5-16)27-20-11-18(17-3-2-8-24-13-17)12-21(28-20)29-22-14-25-9-10-26-22;5-3(6)1-2-4(7)8/h4-7,9-12,14-15,17,24H,2-3,8,13H2,1H3,(H2,26,27,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-,17?;/m0./s1
InChIKeyJFTIYWXGJNVXKG-AOSNFOGGSA-N
XLogP4.11
TPSA149.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine?
The IUPAC name of (Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine (CID 56599592) is (Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine?
The canonical SMILES for (Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine is C[C@H](Nc1cc(C2CCCNC2)cc(Nc2cnccn2)n1)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine?
The InChIKey is JFTIYWXGJNVXKG-AOSNFOGGSA-N. The full InChI is InChI=1S/C22H25FN6.C4H4O4/c1-15(16-4-6-19(23)7-5-16)27-20-11-18(17-3-2-8-24-13-17)12-21(28-20)29-22-14-25-9-10-26-22;5-3(6)1-2-4(7)8/h4-7,9-12,14-15,17,24H,2-3,8,13H2,1H3,(H2,26,27,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-,17?;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine?
(Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine has a molecular weight of 508.55 g/mol, XLogP of 4.11, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine is sourced from PubChem (CID 56599592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).