2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione

C29H24ClF3N6O2 — CID 89365428

IUPAC2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione
SMILESC=C(/C=C\C(=C/N)C(F)(F)F)c1ncc(N2CCC(N3C(=O)c4ccccc4C3=O)CC2)nc1-c1ccncc1Cl
InChIInChI=1S/C29H24ClF3N6O2/c1-17(6-7-18(14-34)29(31,32)33)25-26(22-8-11-35-15-23(22)30)37-24(16-36-25)38-12-9-19(10-13-38)39-27(40)20-4-2-3-5-21(20)28(39)41/h2-8,11,14-16,19H,1,9-10,12-13,34H2/b7-6-,18-14+
InChIKeyRIYPCEPULNFMIJ-QZOFVCSTSA-N
MW581.00 g/mol
LogP5.43
Rot. Bonds6

About 2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione

2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione (PubChem CID 89365428) has the molecular formula C29H24ClF3N6O2 and a molecular weight of 581.00 g/mol. Its IUPAC name is 2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione
PubChem CID89365428
Molecular FormulaC29H24ClF3N6O2
Molecular Weight581.00 g/mol
Exact Mass580.16
IUPAC Name2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione
SMILESC=C(/C=C\C(=C/N)C(F)(F)F)c1ncc(N2CCC(N3C(=O)c4ccccc4C3=O)CC2)nc1-c1ccncc1Cl
InChIInChI=1S/C29H24ClF3N6O2/c1-17(6-7-18(14-34)29(31,32)33)25-26(22-8-11-35-15-23(22)30)37-24(16-36-25)38-12-9-19(10-13-38)39-27(40)20-4-2-3-5-21(20)28(39)41/h2-8,11,14-16,19H,1,9-10,12-13,34H2/b7-6-,18-14+
InChIKeyRIYPCEPULNFMIJ-QZOFVCSTSA-N
XLogP5.43
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione 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 2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione (CID 89365428) is 2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione is C=C(/C=C\C(=C/N)C(F)(F)F)c1ncc(N2CCC(N3C(=O)c4ccccc4C3=O)CC2)nc1-c1ccncc1Cl.
What is the InChIKey of 2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione?
The InChIKey is RIYPCEPULNFMIJ-QZOFVCSTSA-N. The full InChI is InChI=1S/C29H24ClF3N6O2/c1-17(6-7-18(14-34)29(31,32)33)25-26(22-8-11-35-15-23(22)30)37-24(16-36-25)38-12-9-19(10-13-38)39-27(40)20-4-2-3-5-21(20)28(39)41/h2-8,11,14-16,19H,1,9-10,12-13,34H2/b7-6-,18-14+.
What are the key properties of 2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione?
2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione has a molecular weight of 581.00 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[(3Z,5E)-6-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 89365428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).