methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate

C19H19ClF3N3O4 — CID 24829803

IUPACmethyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)c1cnc(OCC(F)(F)F)c(-c2cccc(Cl)c2)n1)C(C)C
InChIInChI=1S/C19H19ClF3N3O4/c1-10(2)14(18(28)29-3)26-16(27)13-8-24-17(30-9-19(21,22)23)15(25-13)11-5-4-6-12(20)7-11/h4-8,10,14H,9H2,1-3H3,(H,26,27)/t14-/m1/s1
InChIKeyIFQLTUHKNLLXEK-CQSZACIVSA-N
MW445.83 g/mol
LogP3.67
Rot. Bonds7

About methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate

methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 24829803) has the molecular formula C19H19ClF3N3O4 and a molecular weight of 445.83 g/mol. Its IUPAC name is methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate
PubChem CID24829803
Molecular FormulaC19H19ClF3N3O4
Molecular Weight445.83 g/mol
Exact Mass445.10
IUPAC Namemethyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)c1cnc(OCC(F)(F)F)c(-c2cccc(Cl)c2)n1)C(C)C
InChIInChI=1S/C19H19ClF3N3O4/c1-10(2)14(18(28)29-3)26-16(27)13-8-24-17(30-9-19(21,22)23)15(25-13)11-5-4-6-12(20)7-11/h4-8,10,14H,9H2,1-3H3,(H,26,27)/t14-/m1/s1
InChIKeyIFQLTUHKNLLXEK-CQSZACIVSA-N
XLogP3.67
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

5-[2-(4-chloro-2-pyridinyl)-2,2-difluoroethoxy]-6-methyl-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 178273451
6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-N-[(1R,2R)-2-hydroxycyclohexyl]pyrazine-2-carboxamide
CID 76328423
5-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-N-(1-pyrazin-2-ylcyclopropyl)pyrazine-2-carboxamide
CID 172677859
6-(4-Chloro-phenyl)-5-(2,2,2-trifluoro-ethoxy)-pyrazine-2-carboxylic acid ((R)-2-cyclopropyl-2-hydroxy-propyl)-amide
CID 24800611
N-(2-cyclopropyl-2-hydroxypropyl)-5-(2-methoxyethoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 24800779
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-5-(2,2,2-trifluoroethoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 24800780
methyl (2R)-2-[[6-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate
CID 24829638
Methyl 2-[[5-(cyclopropylmethoxy)-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]-2-methylpropanoate
CID 24829805
N-(2-cyclopropyl-2-hydroxypropyl)-6-(4-fluorophenyl)-5-(3-methoxypropoxy)pyrazine-2-carboxamide
CID 24856593
N-(2-cyclopropyl-2-hydroxypropyl)-6-(4-fluorophenyl)-5-[(2R)-2-methoxypropoxy]pyrazine-2-carboxamide
CID 24856676
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-5-(cyclopropylmethoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 24856757
N-[(2S)-2-cyclopropyl-2-hydroxypropyl]-6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 24856837

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate (CID 24829803) is methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)c1cnc(OCC(F)(F)F)c(-c2cccc(Cl)c2)n1)C(C)C.
What is the InChIKey of methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is IFQLTUHKNLLXEK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19ClF3N3O4/c1-10(2)14(18(28)29-3)26-16(27)13-8-24-17(30-9-19(21,22)23)15(25-13)11-5-4-6-12(20)7-11/h4-8,10,14H,9H2,1-3H3,(H,26,27)/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate?
methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 445.83 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[6-(3-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 24829803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).