(2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol

C21H20F3N3O3 — CID 67950081

IUPAC(2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
SMILESNC1=NC2(CO1)c1cc(-c3cncc(C(F)(F)F)c3)ccc1OC1CC[C@H](O)C[C@@H]12
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)13-5-12(8-26-9-13)11-1-3-17-15(6-11)20(10-29-19(25)27-20)16-7-14(28)2-4-18(16)30-17/h1,3,5-6,8-9,14,16,18,28H,2,4,7,10H2,(H2,25,27)/t14-,16-,18?,20?/m0/s1
InChIKeyMSRRSAWUTANYOM-AWZWZGLCSA-N
MW419.40 g/mol
LogP3.23
Rot. Bonds1

About (2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol

(2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol (PubChem CID 67950081) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is (2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol.

Molecular Properties

Compound Name(2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
PubChem CID67950081
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name(2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol
SMILESNC1=NC2(CO1)c1cc(-c3cncc(C(F)(F)F)c3)ccc1OC1CC[C@H](O)C[C@@H]12
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)13-5-12(8-26-9-13)11-1-3-17-15(6-11)20(10-29-19(25)27-20)16-7-14(28)2-4-18(16)30-17/h1,3,5-6,8-9,14,16,18,28H,2,4,7,10H2,(H2,25,27)/t14-,16-,18?,20?/m0/s1
InChIKeyMSRRSAWUTANYOM-AWZWZGLCSA-N
XLogP3.23
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol?
The IUPAC name of (2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol (CID 67950081) is (2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol.
What is the SMILES notation for (2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol?
The canonical SMILES for (2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol is NC1=NC2(CO1)c1cc(-c3cncc(C(F)(F)F)c3)ccc1OC1CC[C@H](O)C[C@@H]12.
What is the InChIKey of (2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol?
The InChIKey is MSRRSAWUTANYOM-AWZWZGLCSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)13-5-12(8-26-9-13)11-1-3-17-15(6-11)20(10-29-19(25)27-20)16-7-14(28)2-4-18(16)30-17/h1,3,5-6,8-9,14,16,18,28H,2,4,7,10H2,(H2,25,27)/t14-,16-,18?,20?/m0/s1.
What are the key properties of (2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol?
(2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol has a molecular weight of 419.40 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9aR)-2'-amino-7-[5-(trifluoromethyl)-3-pyridinyl]spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-ol is sourced from PubChem (CID 67950081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).