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JTT-553

C25H27F3N4O3 — CID 10435589

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[6-[4-amino-7,7-dimethyl-2-(trifluoromethyl)pyrimido[4,5-b][1,4]oxazin-6-yl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetic acid
SMILESCC1(C)Oc2nc(C(F)(F)F)nc(N)c2N=C1c1ccc2c(c1)CCC21CCC(CC(=O)O)CC1
InChIInChI=1S/C25H27F3N4O3/c1-23(2)19(30-18-20(29)31-22(25(26,27)28)32-21(18)35-23)15-3-4-16-14(12-15)7-10-24(16)8-5-13(6-9-24)11-17(33)34/h3-4,12-13H,5-11H2,1-2H3,(H,33,34)(H2,29,31,32)
InChIKeyYFJNLPDVCDNOMJ-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.22
Rot. Bonds3

About JTT-553

JTT-553 (PubChem CID 10435589) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[6-[4-amino-7,7-dimethyl-2-(trifluoromethyl)pyrimido[4,5-b][1,4]oxazin-6-yl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetic acid.

Molecular Properties

Compound NameJTT-553
PubChem CID10435589
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name2-[6-[4-amino-7,7-dimethyl-2-(trifluoromethyl)pyrimido[4,5-b][1,4]oxazin-6-yl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetic acid
SMILESCC1(C)Oc2nc(C(F)(F)F)nc(N)c2N=C1c1ccc2c(c1)CCC21CCC(CC(=O)O)CC1
InChIInChI=1S/C25H27F3N4O3/c1-23(2)19(30-18-20(29)31-22(25(26,27)28)32-21(18)35-23)15-3-4-16-14(12-15)7-10-24(16)8-5-13(6-9-24)11-17(33)34/h3-4,12-13H,5-11H2,1-2H3,(H,33,34)(H2,29,31,32)
InChIKeyYFJNLPDVCDNOMJ-UHFFFAOYSA-N
XLogP5.22
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of JTT-553?
The IUPAC name of JTT-553 (CID 10435589) is 2-[6-[4-amino-7,7-dimethyl-2-(trifluoromethyl)pyrimido[4,5-b][1,4]oxazin-6-yl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetic acid.
What is the SMILES notation for JTT-553?
The canonical SMILES for JTT-553 is CC1(C)Oc2nc(C(F)(F)F)nc(N)c2N=C1c1ccc2c(c1)CCC21CCC(CC(=O)O)CC1.
What is the InChIKey of JTT-553?
The InChIKey is YFJNLPDVCDNOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-23(2)19(30-18-20(29)31-22(25(26,27)28)32-21(18)35-23)15-3-4-16-14(12-15)7-10-24(16)8-5-13(6-9-24)11-17(33)34/h3-4,12-13H,5-11H2,1-2H3,(H,33,34)(H2,29,31,32).
What are the key properties of JTT-553?
JTT-553 has a molecular weight of 488.51 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for JTT-553 is sourced from PubChem (CID 10435589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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