[2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate

C23H20ClF3N4O4 — CID 66831930

IUPAC[2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1OC1CC(OC(=O)C(F)(F)F)CCC12
InChIInChI=1S/C23H20ClF3N4O4/c1-31-19(32)22(30-21(31)28)15-4-3-14(34-20(33)23(25,26)27)8-18(15)35-17-5-2-11(7-16(17)22)12-6-13(24)10-29-9-12/h2,5-7,9-10,14-15,18H,3-4,8H2,1H3,(H2,28,30)
InChIKeyAGHIBVUKDBELTE-UHFFFAOYSA-N
MW508.88 g/mol
LogP3.42
Rot. Bonds2

About [2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate

[2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate (PubChem CID 66831930) has the molecular formula C23H20ClF3N4O4 and a molecular weight of 508.88 g/mol. Its IUPAC name is [2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate
PubChem CID66831930
Molecular FormulaC23H20ClF3N4O4
Molecular Weight508.88 g/mol
Exact Mass508.11
IUPAC Name[2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1OC1CC(OC(=O)C(F)(F)F)CCC12
InChIInChI=1S/C23H20ClF3N4O4/c1-31-19(32)22(30-21(31)28)15-4-3-14(34-20(33)23(25,26)27)8-18(15)35-17-5-2-11(7-16(17)22)12-6-13(24)10-29-9-12/h2,5-7,9-10,14-15,18H,3-4,8H2,1H3,(H2,28,30)
InChIKeyAGHIBVUKDBELTE-UHFFFAOYSA-N
XLogP3.42
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.88
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate (CID 66831930) is [2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate is CN1C(=O)C2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1OC1CC(OC(=O)C(F)(F)F)CCC12.
What is the InChIKey of [2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is AGHIBVUKDBELTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4/c1-31-19(32)22(30-21(31)28)15-4-3-14(34-20(33)23(25,26)27)8-18(15)35-17-5-2-11(7-16(17)22)12-6-13(24)10-29-9-12/h2,5-7,9-10,14-15,18H,3-4,8H2,1H3,(H2,28,30).
What are the key properties of [2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate?
[2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 508.88 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2'-amino-7-(5-chloro-3-pyridinyl)-1'-methyl-5'-oxospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-imidazole]-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66831930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).