[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid

C27H28ClF3N6O6 — CID 24738000

IUPAC[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid
SMILESCN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.COC1(C(F)(F)F)CC=CC=C1CC(=O)O
InChIInChI=1S/C17H17ClN6O3.C10H11F3O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-16-9(10(11,12)13)5-3-2-4-7(9)6-8(14)15/h2-5,10,16H,6-9H2,1H3;2-4H,5-6H2,1H3,(H,14,15)
InChIKeyAVKSESGVRZHAQW-UHFFFAOYSA-N
MW625.00 g/mol
LogP3.86
Rot. Bonds5

About [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid

[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid (PubChem CID 24738000) has the molecular formula C27H28ClF3N6O6 and a molecular weight of 625.00 g/mol. Its IUPAC name is [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid.

Molecular Properties

Compound Name[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid
PubChem CID24738000
Molecular FormulaC27H28ClF3N6O6
Molecular Weight625.00 g/mol
Exact Mass624.17
IUPAC Name[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid
SMILESCN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.COC1(C(F)(F)F)CC=CC=C1CC(=O)O
InChIInChI=1S/C17H17ClN6O3.C10H11F3O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-16-9(10(11,12)13)5-3-2-4-7(9)6-8(14)15/h2-5,10,16H,6-9H2,1H3;2-4H,5-6H2,1H3,(H,14,15)
InChIKeyAVKSESGVRZHAQW-UHFFFAOYSA-N
XLogP3.86
TPSA138.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.00
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid?
The IUPAC name of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid (CID 24738000) is [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid.
What is the SMILES notation for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid?
The canonical SMILES for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid is CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.COC1(C(F)(F)F)CC=CC=C1CC(=O)O.
What is the InChIKey of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid?
The InChIKey is AVKSESGVRZHAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3.C10H11F3O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-16-9(10(11,12)13)5-3-2-4-7(9)6-8(14)15/h2-5,10,16H,6-9H2,1H3;2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid?
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid has a molecular weight of 625.00 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid is sourced from PubChem (CID 24738000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).