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

C28H20ClF3N6O2 — CID 58851920

IUPAC2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCN(c2cnc(-c3ccc(C(F)(F)F)cn3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C28H20ClF3N6O2/c29-21-14-33-10-7-20(21)24-25(22-6-5-16(13-34-22)28(30,31)32)35-15-23(36-24)37-11-8-17(9-12-37)38-26(39)18-3-1-2-4-19(18)27(38)40/h1-7,10,13-15,17H,8-9,11-12H2
InChIKeyIHFYFZLGDAGAPK-UHFFFAOYSA-N
MW564.96 g/mol
LogP5.54
Rot. Bonds4

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

2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione (PubChem CID 58851920) has the molecular formula C28H20ClF3N6O2 and a molecular weight of 564.96 g/mol. Its IUPAC name is 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione
PubChem CID58851920
Molecular FormulaC28H20ClF3N6O2
Molecular Weight564.96 g/mol
Exact Mass564.13
IUPAC Name2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCN(c2cnc(-c3ccc(C(F)(F)F)cn3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C28H20ClF3N6O2/c29-21-14-33-10-7-20(21)24-25(22-6-5-16(13-34-22)28(30,31)32)35-15-23(36-24)37-11-8-17(9-12-37)38-26(39)18-3-1-2-4-19(18)27(38)40/h1-7,10,13-15,17H,8-9,11-12H2
InChIKeyIHFYFZLGDAGAPK-UHFFFAOYSA-N
XLogP5.54
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.96
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione (CID 58851920) is 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1CCN(c2cnc(-c3ccc(C(F)(F)F)cn3)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione?
The InChIKey is IHFYFZLGDAGAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N6O2/c29-21-14-33-10-7-20(21)24-25(22-6-5-16(13-34-22)28(30,31)32)35-15-23(36-24)37-11-8-17(9-12-37)38-26(39)18-3-1-2-4-19(18)27(38)40/h1-7,10,13-15,17H,8-9,11-12H2.
What are the key properties of 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione?
2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione has a molecular weight of 564.96 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 58851920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).