5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one

C28H32F3N7O — CID 71158180

IUPAC5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one
SMILESCC(C)N1CCN(c2ccc(NC3=NC=C(c4ccc5c(c4)CNC5=O)N(/C=C\N)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N7O/c1-18(2)36-9-11-37(12-10-36)24-6-4-21(14-23(24)28(29,30)31)35-26-17-38(8-7-32)25(16-33-26)19-3-5-22-20(13-19)15-34-27(22)39/h3-8,13-14,16,18H,9-12,15,17,32H2,1-2H3,(H,33,35)(H,34,39)/b8-7-
InChIKeyALWMJYDTNDSPNF-FPLPWBNLSA-N
MW539.61 g/mol
LogP4.03
Rot. Bonds5

About 5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one

5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one (PubChem CID 71158180) has the molecular formula C28H32F3N7O and a molecular weight of 539.61 g/mol. Its IUPAC name is 5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one
PubChem CID71158180
Molecular FormulaC28H32F3N7O
Molecular Weight539.61 g/mol
Exact Mass539.26
IUPAC Name5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one
SMILESCC(C)N1CCN(c2ccc(NC3=NC=C(c4ccc5c(c4)CNC5=O)N(/C=C\N)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N7O/c1-18(2)36-9-11-37(12-10-36)24-6-4-21(14-23(24)28(29,30)31)35-26-17-38(8-7-32)25(16-33-26)19-3-5-22-20(13-19)15-34-27(22)39/h3-8,13-14,16,18H,9-12,15,17,32H2,1-2H3,(H,33,35)(H,34,39)/b8-7-
InChIKeyALWMJYDTNDSPNF-FPLPWBNLSA-N
XLogP4.03
TPSA89.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one (CID 71158180) is 5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one is CC(C)N1CCN(c2ccc(NC3=NC=C(c4ccc5c(c4)CNC5=O)N(/C=C\N)C3)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is ALWMJYDTNDSPNF-FPLPWBNLSA-N. The full InChI is InChI=1S/C28H32F3N7O/c1-18(2)36-9-11-37(12-10-36)24-6-4-21(14-23(24)28(29,30)31)35-26-17-38(8-7-32)25(16-33-26)19-3-5-22-20(13-19)15-34-27(22)39/h3-8,13-14,16,18H,9-12,15,17,32H2,1-2H3,(H,33,35)(H,34,39)/b8-7-.
What are the key properties of 5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one?
5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 539.61 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 71158180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).