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

C20H22F2N6O4S — CID 123762226

IUPACN-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
SMILESCN1C(N)=NC(C)(c2cc(NC(=O)c3cnc(OCCF)cn3)ccc2F)C2(CC2)S1(=O)=O
InChIInChI=1S/C20H22F2N6O4S/c1-19(20(5-6-20)33(30,31)28(2)18(23)27-19)13-9-12(3-4-14(13)22)26-17(29)15-10-25-16(11-24-15)32-8-7-21/h3-4,9-11H,5-8H2,1-2H3,(H2,23,27)(H,26,29)
InChIKeyOQMQSAHHJNGMTN-UHFFFAOYSA-N
MW480.50 g/mol
LogP1.55
Rot. Bonds6

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

N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide (PubChem CID 123762226) has the molecular formula C20H22F2N6O4S and a molecular weight of 480.50 g/mol. Its IUPAC name is N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
PubChem CID123762226
Molecular FormulaC20H22F2N6O4S
Molecular Weight480.50 g/mol
Exact Mass480.14
IUPAC NameN-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
SMILESCN1C(N)=NC(C)(c2cc(NC(=O)c3cnc(OCCF)cn3)ccc2F)C2(CC2)S1(=O)=O
InChIInChI=1S/C20H22F2N6O4S/c1-19(20(5-6-20)33(30,31)28(2)18(23)27-19)13-9-12(3-4-14(13)22)26-17(29)15-10-25-16(11-24-15)32-8-7-21/h3-4,9-11H,5-8H2,1-2H3,(H2,23,27)(H,26,29)
InChIKeyOQMQSAHHJNGMTN-UHFFFAOYSA-N
XLogP1.55
TPSA139.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide (CID 123762226) is N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide is CN1C(N)=NC(C)(c2cc(NC(=O)c3cnc(OCCF)cn3)ccc2F)C2(CC2)S1(=O)=O.
What is the InChIKey of N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide?
The InChIKey is OQMQSAHHJNGMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O4S/c1-19(20(5-6-20)33(30,31)28(2)18(23)27-19)13-9-12(3-4-14(13)22)26-17(29)15-10-25-16(11-24-15)32-8-7-21/h3-4,9-11H,5-8H2,1-2H3,(H2,23,27)(H,26,29).
What are the key properties of N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide?
N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 480.50 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 123762226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).