N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide

C21H23F2N5O4S2 — CID 138454796

IUPACN-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCS(=O)(=O)CC2
InChIInChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1
InChIKeyDZTJZUAOGBUBNK-HXUWFJFHSA-N
MW511.58 g/mol
LogP2.65
Rot. Bonds5

About N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide

N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide (PubChem CID 138454796) has the molecular formula C21H23F2N5O4S2 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
PubChem CID138454796
Molecular FormulaC21H23F2N5O4S2
Molecular Weight511.58 g/mol
Exact Mass511.12
IUPAC NameN-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCS(=O)(=O)CC2
InChIInChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1
InChIKeyDZTJZUAOGBUBNK-HXUWFJFHSA-N
XLogP2.65
TPSA136.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide (CID 138454796) is N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide is C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCS(=O)(=O)CC2.
What is the InChIKey of N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
The InChIKey is DZTJZUAOGBUBNK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1.
What are the key properties of N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9λ6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 138454796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).