3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide

C26H21F4N5O2 — CID 146380223

IUPAC3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide
SMILESCc1cc(-c2nc(C(=O)NCc3ccccc3OC(F)(F)F)c(N)nc2-c2ccc(F)cc2)cc(C)n1
InChIInChI=1S/C26H21F4N5O2/c1-14-11-18(12-15(2)33-14)22-21(16-7-9-19(27)10-8-16)35-24(31)23(34-22)25(36)32-13-17-5-3-4-6-20(17)37-26(28,29)30/h3-12H,13H2,1-2H3,(H2,31,35)(H,32,36)
InChIKeyMVBUSACJHSHWPE-UHFFFAOYSA-N
MW511.48 g/mol
LogP5.37
Rot. Bonds6

About 3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide

3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide (PubChem CID 146380223) has the molecular formula C26H21F4N5O2 and a molecular weight of 511.48 g/mol. Its IUPAC name is 3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide
PubChem CID146380223
Molecular FormulaC26H21F4N5O2
Molecular Weight511.48 g/mol
Exact Mass511.16
IUPAC Name3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide
SMILESCc1cc(-c2nc(C(=O)NCc3ccccc3OC(F)(F)F)c(N)nc2-c2ccc(F)cc2)cc(C)n1
InChIInChI=1S/C26H21F4N5O2/c1-14-11-18(12-15(2)33-14)22-21(16-7-9-19(27)10-8-16)35-24(31)23(34-22)25(36)32-13-17-5-3-4-6-20(17)37-26(28,29)30/h3-12H,13H2,1-2H3,(H2,31,35)(H,32,36)
InChIKeyMVBUSACJHSHWPE-UHFFFAOYSA-N
XLogP5.37
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide (CID 146380223) is 3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide is Cc1cc(-c2nc(C(=O)NCc3ccccc3OC(F)(F)F)c(N)nc2-c2ccc(F)cc2)cc(C)n1.
What is the InChIKey of 3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide?
The InChIKey is MVBUSACJHSHWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O2/c1-14-11-18(12-15(2)33-14)22-21(16-7-9-19(27)10-8-16)35-24(31)23(34-22)25(36)32-13-17-5-3-4-6-20(17)37-26(28,29)30/h3-12H,13H2,1-2H3,(H2,31,35)(H,32,36).
What are the key properties of 3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide?
3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide has a molecular weight of 511.48 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2,6-dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 146380223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).