(7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

C21H20ClF2N3O2S — CID 135125624

IUPAC(7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C21H20ClF2N3O2S/c1-20(12-30(28,29)21(7-2-8-21)19(25)27-20)15-9-13(3-5-16(15)23)10-17(24)18-6-4-14(22)11-26-18/h3-6,9-11H,2,7-8,12H2,1H3,(H2,25,27)/b17-10-/t20-/m0/s1
InChIKeyGVTVQMUQHMNEEL-PSXSOWLISA-N
MW451.93 g/mol
LogP4.27
Rot. Bonds3

About (7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

(7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (PubChem CID 135125624) has the molecular formula C21H20ClF2N3O2S and a molecular weight of 451.93 g/mol. Its IUPAC name is (7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.

Molecular Properties

Compound Name(7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
PubChem CID135125624
Molecular FormulaC21H20ClF2N3O2S
Molecular Weight451.93 g/mol
Exact Mass451.09
IUPAC Name(7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C21H20ClF2N3O2S/c1-20(12-30(28,29)21(7-2-8-21)19(25)27-20)15-9-13(3-5-16(15)23)10-17(24)18-6-4-14(22)11-26-18/h3-6,9-11H,2,7-8,12H2,1H3,(H2,25,27)/b17-10-/t20-/m0/s1
InChIKeyGVTVQMUQHMNEEL-PSXSOWLISA-N
XLogP4.27
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The IUPAC name of (7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (CID 135125624) is (7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.
What is the SMILES notation for (7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The canonical SMILES for (7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is C[C@@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1.
What is the InChIKey of (7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The InChIKey is GVTVQMUQHMNEEL-PSXSOWLISA-N. The full InChI is InChI=1S/C21H20ClF2N3O2S/c1-20(12-30(28,29)21(7-2-8-21)19(25)27-20)15-9-13(3-5-16(15)23)10-17(24)18-6-4-14(22)11-26-18/h3-6,9-11H,2,7-8,12H2,1H3,(H2,25,27)/b17-10-/t20-/m0/s1.
What are the key properties of (7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
(7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine has a molecular weight of 451.93 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is sourced from PubChem (CID 135125624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).