6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C22H27F4N5O3 — CID 166772550

IUPAC6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cnc(NCCN2CCCC2)c(C(C)c2ccc(F)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26FN5O.C2HF3O2/c1-14(15-5-7-16(21)8-6-15)18-19(23-9-12-26-10-3-4-11-26)24-13-17(25-18)20(27)22-2;3-2(4,5)1(6)7/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,22,27)(H,23,24);(H,6,7)
InChIKeyOBZHKVABGKWYBJ-UHFFFAOYSA-N
MW485.48 g/mol
LogP3.27
Rot. Bonds7

About 6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166772550) has the molecular formula C22H27F4N5O3 and a molecular weight of 485.48 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166772550
Molecular FormulaC22H27F4N5O3
Molecular Weight485.48 g/mol
Exact Mass485.21
IUPAC Name6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cnc(NCCN2CCCC2)c(C(C)c2ccc(F)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26FN5O.C2HF3O2/c1-14(15-5-7-16(21)8-6-15)18-19(23-9-12-26-10-3-4-11-26)24-13-17(25-18)20(27)22-2;3-2(4,5)1(6)7/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,22,27)(H,23,24);(H,6,7)
InChIKeyOBZHKVABGKWYBJ-UHFFFAOYSA-N
XLogP3.27
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 166772550) is 6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1cnc(NCCN2CCCC2)c(C(C)c2ccc(F)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OBZHKVABGKWYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O.C2HF3O2/c1-14(15-5-7-16(21)8-6-15)18-19(23-9-12-26-10-3-4-11-26)24-13-17(25-18)20(27)22-2;3-2(4,5)1(6)7/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,22,27)(H,23,24);(H,6,7).
What are the key properties of 6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 485.48 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)ethyl]-N-methyl-5-(2-pyrrolidin-1-ylethylamino)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166772550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).