(8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

C20H21ClFN3O2S — CID 71532118

IUPAC(8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2cc(-c3cncc(Cl)c3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C20H21ClFN3O2S/c1-19(12-28(26,27)20(18(23)25-19)6-2-3-7-20)16-9-13(4-5-17(16)22)14-8-15(21)11-24-10-14/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,23,25)/t19-/m0/s1
InChIKeyQVJNHZKJIMWKJP-IBGZPJMESA-N
MW421.93 g/mol
LogP3.85
Rot. Bonds2

About (8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

(8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (PubChem CID 71532118) has the molecular formula C20H21ClFN3O2S and a molecular weight of 421.93 g/mol. Its IUPAC name is (8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.

Molecular Properties

Compound Name(8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID71532118
Molecular FormulaC20H21ClFN3O2S
Molecular Weight421.93 g/mol
Exact Mass421.10
IUPAC Name(8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2cc(-c3cncc(Cl)c3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C20H21ClFN3O2S/c1-19(12-28(26,27)20(18(23)25-19)6-2-3-7-20)16-9-13(4-5-17(16)22)14-8-15(21)11-24-10-14/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,23,25)/t19-/m0/s1
InChIKeyQVJNHZKJIMWKJP-IBGZPJMESA-N
XLogP3.85
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The IUPAC name of (8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (CID 71532118) is (8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.
What is the SMILES notation for (8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The canonical SMILES for (8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is C[C@@]1(c2cc(-c3cncc(Cl)c3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1.
What is the InChIKey of (8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The InChIKey is QVJNHZKJIMWKJP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21ClFN3O2S/c1-19(12-28(26,27)20(18(23)25-19)6-2-3-7-20)16-9-13(4-5-17(16)22)14-8-15(21)11-24-10-14/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,23,25)/t19-/m0/s1.
What are the key properties of (8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
(8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine has a molecular weight of 421.93 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is sourced from PubChem (CID 71532118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).