[(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate

C24H19F4N3O4 — CID 67971226

IUPAC[(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate
SMILESN#Cc1cc(F)cc(-c2ccc3c(c2)C2(COC(N)=N2)[C@H]2C[C@@H](OC(=O)C(F)(F)F)CC[C@@H]2O3)c1
InChIInChI=1S/C24H19F4N3O4/c25-15-6-12(10-29)5-14(7-15)13-1-3-19-17(8-13)23(11-33-22(30)31-23)18-9-16(2-4-20(18)35-19)34-21(32)24(26,27)28/h1,3,5-8,16,18,20H,2,4,9,11H2,(H2,30,31)/t16-,18-,20-,23?/m0/s1
InChIKeyOMWRUCBSGMJTTB-WSTYQIMHSA-N
MW489.43 g/mol
LogP3.94
Rot. Bonds2

About [(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate

[(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate (PubChem CID 67971226) has the molecular formula C24H19F4N3O4 and a molecular weight of 489.43 g/mol. Its IUPAC name is [(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate
PubChem CID67971226
Molecular FormulaC24H19F4N3O4
Molecular Weight489.43 g/mol
Exact Mass489.13
IUPAC Name[(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate
SMILESN#Cc1cc(F)cc(-c2ccc3c(c2)C2(COC(N)=N2)[C@H]2C[C@@H](OC(=O)C(F)(F)F)CC[C@@H]2O3)c1
InChIInChI=1S/C24H19F4N3O4/c25-15-6-12(10-29)5-14(7-15)13-1-3-19-17(8-13)23(11-33-22(30)31-23)18-9-16(2-4-20(18)35-19)34-21(32)24(26,27)28/h1,3,5-8,16,18,20H,2,4,9,11H2,(H2,30,31)/t16-,18-,20-,23?/m0/s1
InChIKeyOMWRUCBSGMJTTB-WSTYQIMHSA-N
XLogP3.94
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(2S,4aS,9aR)-2'-amino-7-(5-chloro-2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate
CID 67970634
3-[(7S,8aR,10aS)-2'-amino-7-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]-5-bromobenzonitrile;2,2,2-trifluoroacetic acid
CID 67970921
3-(2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
CID 77436601
(2S,4aS,9aR)-2'-amino-7-(3,5-difluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
CID 67970558
5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
CID 67950064
5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
CID 67950065
3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
CID 77436631
2-methoxy-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436561
2-(cyclopropylmethoxy)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436585
(3S,4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-3-ol
CID 67971178
(4aS,9aR)-7-(5-chloro-3-pyridinyl)-2-(cyclopropylmethoxy)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67970870
(2S,9aR)-2-ethoxy-7-(2-fluoro-3-pyridinyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67950250

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate (CID 67971226) is [(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate is N#Cc1cc(F)cc(-c2ccc3c(c2)C2(COC(N)=N2)[C@H]2C[C@@H](OC(=O)C(F)(F)F)CC[C@@H]2O3)c1.
What is the InChIKey of [(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is OMWRUCBSGMJTTB-WSTYQIMHSA-N. The full InChI is InChI=1S/C24H19F4N3O4/c25-15-6-12(10-29)5-14(7-15)13-1-3-19-17(8-13)23(11-33-22(30)31-23)18-9-16(2-4-20(18)35-19)34-21(32)24(26,27)28/h1,3,5-8,16,18,20H,2,4,9,11H2,(H2,30,31)/t16-,18-,20-,23?/m0/s1.
What are the key properties of [(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate?
[(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 489.43 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67971226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).