N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

C20H20F4N6O4S — CID 118189959

IUPACN-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESCN1C(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)C2(CC2)S1(=O)=O
InChIInChI=1S/C20H20F4N6O4S/c1-18(19(5-6-19)35(32,33)30(2)17(25)29-18)12-7-11(3-4-13(12)21)28-16(31)14-8-27-15(9-26-14)34-10-20(22,23)24/h3-4,7-9H,5-6,10H2,1-2H3,(H2,25,29)(H,28,31)/t18-/m1/s1
InChIKeyNGKDQMRAUSDSAI-GOSISDBHSA-N
MW516.48 g/mol
LogP2.15
Rot. Bonds5

About N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (PubChem CID 118189959) has the molecular formula C20H20F4N6O4S and a molecular weight of 516.48 g/mol. Its IUPAC name is N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
PubChem CID118189959
Molecular FormulaC20H20F4N6O4S
Molecular Weight516.48 g/mol
Exact Mass516.12
IUPAC NameN-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESCN1C(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)C2(CC2)S1(=O)=O
InChIInChI=1S/C20H20F4N6O4S/c1-18(19(5-6-19)35(32,33)30(2)17(25)29-18)12-7-11(3-4-13(12)21)28-16(31)14-8-27-15(9-26-14)34-10-20(22,23)24/h3-4,7-9H,5-6,10H2,1-2H3,(H2,25,29)(H,28,31)/t18-/m1/s1
InChIKeyNGKDQMRAUSDSAI-GOSISDBHSA-N
XLogP2.15
TPSA139.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (CID 118189959) is N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is CN1C(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)C2(CC2)S1(=O)=O.
What is the InChIKey of N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The InChIKey is NGKDQMRAUSDSAI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20F4N6O4S/c1-18(19(5-6-19)35(32,33)30(2)17(25)29-18)12-7-11(3-4-13(12)21)28-16(31)14-8-27-15(9-26-14)34-10-20(22,23)24/h3-4,7-9H,5-6,10H2,1-2H3,(H2,25,29)(H,28,31)/t18-/m1/s1.
What are the key properties of N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 516.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 118189959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).