methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate

C13H14ClF3N6O2 — CID 175533863

IUPACmethyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
SMILESCNc1nc(Nc2cn(C(F)C(F)F)nc2C)c(C(=O)OC)nc1Cl
InChIInChI=1S/C13H14ClF3N6O2/c1-5-6(4-23(22-5)10(17)9(15)16)19-11-7(13(24)25-3)20-8(14)12(18-2)21-11/h4,9-10H,1-3H3,(H2,18,19,21)
InChIKeyFFGBYEDDLASKHW-UHFFFAOYSA-N
MW378.74 g/mol
LogP2.94
Rot. Bonds6

About methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate

methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate (PubChem CID 175533863) has the molecular formula C13H14ClF3N6O2 and a molecular weight of 378.74 g/mol. Its IUPAC name is methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
PubChem CID175533863
Molecular FormulaC13H14ClF3N6O2
Molecular Weight378.74 g/mol
Exact Mass378.08
IUPAC Namemethyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
SMILESCNc1nc(Nc2cn(C(F)C(F)F)nc2C)c(C(=O)OC)nc1Cl
InChIInChI=1S/C13H14ClF3N6O2/c1-5-6(4-23(22-5)10(17)9(15)16)19-11-7(13(24)25-3)20-8(14)12(18-2)21-11/h4,9-10H,1-3H3,(H2,18,19,21)
InChIKeyFFGBYEDDLASKHW-UHFFFAOYSA-N
XLogP2.94
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.74
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate (CID 175533863) is methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate is CNc1nc(Nc2cn(C(F)C(F)F)nc2C)c(C(=O)OC)nc1Cl.
What is the InChIKey of methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
The InChIKey is FFGBYEDDLASKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N6O2/c1-5-6(4-23(22-5)10(17)9(15)16)19-11-7(13(24)25-3)20-8(14)12(18-2)21-11/h4,9-10H,1-3H3,(H2,18,19,21).
What are the key properties of methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate has a molecular weight of 378.74 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 175533863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).