methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate

C17H15ClF3N3O3 — CID 175526003

IUPACmethyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C2CC2)cnc1Nc1cccc(Cl)c1OC(F)C(F)F
InChIInChI=1S/C17H15ClF3N3O3/c1-26-17(25)12-16(22-7-11(23-12)8-5-6-8)24-10-4-2-3-9(18)13(10)27-15(21)14(19)20/h2-4,7-8,14-15H,5-6H2,1H3,(H,22,24)
InChIKeyDNQRPOARSWXVSV-UHFFFAOYSA-N
MW401.77 g/mol
LogP4.48
Rot. Bonds7

About methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate

methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate (PubChem CID 175526003) has the molecular formula C17H15ClF3N3O3 and a molecular weight of 401.77 g/mol. Its IUPAC name is methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate
PubChem CID175526003
Molecular FormulaC17H15ClF3N3O3
Molecular Weight401.77 g/mol
Exact Mass401.08
IUPAC Namemethyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C2CC2)cnc1Nc1cccc(Cl)c1OC(F)C(F)F
InChIInChI=1S/C17H15ClF3N3O3/c1-26-17(25)12-16(22-7-11(23-12)8-5-6-8)24-10-4-2-3-9(18)13(10)27-15(21)14(19)20/h2-4,7-8,14-15H,5-6H2,1H3,(H,22,24)
InChIKeyDNQRPOARSWXVSV-UHFFFAOYSA-N
XLogP4.48
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone
CID 175526009
methyl 6-cyclopropyl-3-[2-ethoxy-3-(oxan-4-yl)anilino]pyrazine-2-carboxylate
CID 170182461
6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide
CID 175526006
methyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyanilino]pyrazine-2-carboxylate
CID 170182475
methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate
CID 156732849
tert-butyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]pyrazine-2-carboxylate
CID 170182534
6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid
CID 170182505
3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid
CID 162688588
[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[3-chloro-2-(methylcarbamoyl)phenyl]carbamate
CID 130443187
methyl 2-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-6-fluorobenzoate
CID 141444462
methyl 4,8-dichloroquinoline-3-carboxylate
CID 112703942
methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
CID 163462967

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate?
The IUPAC name of methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate (CID 175526003) is methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate is COC(=O)c1nc(C2CC2)cnc1Nc1cccc(Cl)c1OC(F)C(F)F.
What is the InChIKey of methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate?
The InChIKey is DNQRPOARSWXVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3/c1-26-17(25)12-16(22-7-11(23-12)8-5-6-8)24-10-4-2-3-9(18)13(10)27-15(21)14(19)20/h2-4,7-8,14-15H,5-6H2,1H3,(H,22,24).
What are the key properties of methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate?
methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate has a molecular weight of 401.77 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate is sourced from PubChem (CID 175526003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).