(6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione

C24H28F3N3O5S — CID 172612429

IUPAC(6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione
SMILESN/C(=C1/CCC[C@@]2(SCCCC2=O)C1=O)c1nc(OCCC(F)(F)F)c2c(n1)[C@@]1(CCOC1)COC2
InChIInChI=1S/C24H28F3N3O5S/c25-24(26,27)7-9-35-21-15-11-34-13-22(6-8-33-12-22)18(15)29-20(30-21)17(28)14-3-1-5-23(19(14)32)16(31)4-2-10-36-23/h1-13,28H2/b17-14-/t22-,23+/m1/s1
InChIKeyQFALJYLFQPWIFN-SDSKZYSGSA-N
MW527.57 g/mol
LogP3.25
Rot. Bonds4

About (6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione

(6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione (PubChem CID 172612429) has the molecular formula C24H28F3N3O5S and a molecular weight of 527.57 g/mol. Its IUPAC name is (6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione
PubChem CID172612429
Molecular FormulaC24H28F3N3O5S
Molecular Weight527.57 g/mol
Exact Mass527.17
IUPAC Name(6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione
SMILESN/C(=C1/CCC[C@@]2(SCCCC2=O)C1=O)c1nc(OCCC(F)(F)F)c2c(n1)[C@@]1(CCOC1)COC2
InChIInChI=1S/C24H28F3N3O5S/c25-24(26,27)7-9-35-21-15-11-34-13-22(6-8-33-12-22)18(15)29-20(30-21)17(28)14-3-1-5-23(19(14)32)16(31)4-2-10-36-23/h1-13,28H2/b17-14-/t22-,23+/m1/s1
InChIKeyQFALJYLFQPWIFN-SDSKZYSGSA-N
XLogP3.25
TPSA113.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione?
The IUPAC name of (6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione (CID 172612429) is (6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione?
The canonical SMILES for (6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione is N/C(=C1/CCC[C@@]2(SCCCC2=O)C1=O)c1nc(OCCC(F)(F)F)c2c(n1)[C@@]1(CCOC1)COC2.
What is the InChIKey of (6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione?
The InChIKey is QFALJYLFQPWIFN-SDSKZYSGSA-N. The full InChI is InChI=1S/C24H28F3N3O5S/c25-24(26,27)7-9-35-21-15-11-34-13-22(6-8-33-12-22)18(15)29-20(30-21)17(28)14-3-1-5-23(19(14)32)16(31)4-2-10-36-23/h1-13,28H2/b17-14-/t22-,23+/m1/s1.
What are the key properties of (6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione?
(6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione has a molecular weight of 527.57 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10Z)-10-[amino-[(8R)-4-(3,3,3-trifluoropropoxy)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 172612429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).