2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide

C28H26F4N7O2+ — CID 138528241

IUPAC2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide
SMILESCC(C)(N)COc1nc(-c2ccc(C/N=C3\N=C[C+](C(F)(F)F)C=C3C(=O)Nc3ccc(F)cc3)cc2)cnc1N
InChIInChI=1S/C28H25F4N7O2/c1-27(2,34)15-41-26-23(33)35-14-22(39-26)17-5-3-16(4-6-17)12-36-24-21(11-18(13-37-24)28(30,31)32)25(40)38-20-9-7-19(29)8-10-20/h3-11,13-14H,12,15,34H2,1-2H3,(H2-,33,35,38,40)/p+1/b36-24-
InChIKeyCRIZRTKEWKXCCD-IBTHDSTKSA-O
MW568.56 g/mol
LogP4.67
Rot. Bonds8

About 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide

2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide (PubChem CID 138528241) has the molecular formula C28H26F4N7O2+ and a molecular weight of 568.56 g/mol. Its IUPAC name is 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide
PubChem CID138528241
Molecular FormulaC28H26F4N7O2+
Molecular Weight568.56 g/mol
Exact Mass568.21
IUPAC Name2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide
SMILESCC(C)(N)COc1nc(-c2ccc(C/N=C3\N=C[C+](C(F)(F)F)C=C3C(=O)Nc3ccc(F)cc3)cc2)cnc1N
InChIInChI=1S/C28H25F4N7O2/c1-27(2,34)15-41-26-23(33)35-14-22(39-26)17-5-3-16(4-6-17)12-36-24-21(11-18(13-37-24)28(30,31)32)25(40)38-20-9-7-19(29)8-10-20/h3-11,13-14H,12,15,34H2,1-2H3,(H2-,33,35,38,40)/p+1/b36-24-
InChIKeyCRIZRTKEWKXCCD-IBTHDSTKSA-O
XLogP4.67
TPSA140.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 176531146
tert-butyl N-[1-[3-amino-6-[4-[[[(3E,5E)-6-amino-3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]amino]methyl]phenyl]pyrazin-2-yl]oxy-2-methylpropan-2-yl]carbamate
CID 138528245
methyl 2-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]acetate
CID 71051747
[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681391
3-amino-N,6-bis(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1002396
4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid
CID 172895144
tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
CID 156817166
3-amino-6-[4-(hydroxymethyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 59471893
tert-butyl carbamate;2-(4-fluorophenyl)-N-(4-pyridin-4-ylphenyl)acetamide
CID 174568523
N-(4-fluorophenyl)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 133404406
N-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189803
N-[4-[5-(diaminomethylideneamino)pyrazin-2-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 123384692

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide?
The IUPAC name of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide (CID 138528241) is 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide.
What is the SMILES notation for 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide?
The canonical SMILES for 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide is CC(C)(N)COc1nc(-c2ccc(C/N=C3\N=C[C+](C(F)(F)F)C=C3C(=O)Nc3ccc(F)cc3)cc2)cnc1N.
What is the InChIKey of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide?
The InChIKey is CRIZRTKEWKXCCD-IBTHDSTKSA-O. The full InChI is InChI=1S/C28H25F4N7O2/c1-27(2,34)15-41-26-23(33)35-14-22(39-26)17-5-3-16(4-6-17)12-36-24-21(11-18(13-37-24)28(30,31)32)25(40)38-20-9-7-19(29)8-10-20/h3-11,13-14H,12,15,34H2,1-2H3,(H2-,33,35,38,40)/p+1/b36-24-.
What are the key properties of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide?
2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide has a molecular weight of 568.56 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylimino]-N-(4-fluorophenyl)-5-(trifluoromethyl)pyridin-5-ylium-3-carboxamide is sourced from PubChem (CID 138528241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).