benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate

C24H22F3N7O2 — CID 90906836

IUPACbenzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCNC(C(F)(F)F)C3)cc2)cnc1N
InChIInChI=1S/C24H22F3N7O2/c25-24(26,27)18-13-34(11-10-31-18)23(35)16-8-6-14(7-9-16)17-12-32-20(28)19(33-17)22(30)36-21(29)15-4-2-1-3-5-15/h1-9,12,18,29-31H,10-11,13H2,(H2,28,32)/b29-21+,30-22-
InChIKeyIETXJZMSWYYKNP-CMQILWEHSA-N
MW497.48 g/mol
LogP3.07
Rot. Bonds4

About benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate

benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate (PubChem CID 90906836) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate.

Molecular Properties

Compound Namebenzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate
PubChem CID90906836
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC Namebenzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCNC(C(F)(F)F)C3)cc2)cnc1N
InChIInChI=1S/C24H22F3N7O2/c25-24(26,27)18-13-34(11-10-31-18)23(35)16-8-6-14(7-9-16)17-12-32-20(28)19(33-17)22(30)36-21(29)15-4-2-1-3-5-15/h1-9,12,18,29-31H,10-11,13H2,(H2,28,32)/b29-21+,30-22-
InChIKeyIETXJZMSWYYKNP-CMQILWEHSA-N
XLogP3.07
TPSA141.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 71711915
3-oxo-N-(5-phenylpyrazin-2-yl)spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
CID 9887225
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71711913
[4-[5-Amino-6-[6-(trifluoromethyl)-3-pyridyl]pyrazin-2-yl]phenyl]-morpholino-methanone
CID 71711917
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone
CID 71712052
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone
CID 71712122
(3-Aminopyrrolidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone
CID 71712123
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-morpholino-methanone
CID 72711191
[4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 89761255
(4-Aminopiperidin-1-yl)-[4-[5-amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]phenyl]methanone
CID 89762549
(4-Aminopiperidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone
CID 89762550
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 118045255

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate?
The IUPAC name of benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate (CID 90906836) is benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate.
What is the SMILES notation for benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate?
The canonical SMILES for benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCNC(C(F)(F)F)C3)cc2)cnc1N.
What is the InChIKey of benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate?
The InChIKey is IETXJZMSWYYKNP-CMQILWEHSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c25-24(26,27)18-13-34(11-10-31-18)23(35)16-8-6-14(7-9-16)17-12-32-20(28)19(33-17)22(30)36-21(29)15-4-2-1-3-5-15/h1-9,12,18,29-31H,10-11,13H2,(H2,28,32)/b29-21+,30-22-.
What are the key properties of benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate?
benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate has a molecular weight of 497.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate is sourced from PubChem (CID 90906836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).