6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine

C29H30F3N9O — CID 166556673

IUPAC6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(-c2nc3cc(CN4CCC5(CC5)C4)cc(C(F)(F)F)c3o2)n1
InChIInChI=1S/C29H30F3N9O/c1-4-33-23-12-18(24-19(13-35-40(24)3)26-38-34-16-39(26)2)11-22(36-23)27-37-21-10-17(9-20(25(21)42-27)29(30,31)32)14-41-8-7-28(15-41)5-6-28/h9-13,16H,4-8,14-15H2,1-3H3,(H,33,36)
InChIKeyKOEYSXBKFYEGME-UHFFFAOYSA-N
MW577.62 g/mol
LogP5.52
Rot. Bonds7

About 6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine

6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine (PubChem CID 166556673) has the molecular formula C29H30F3N9O and a molecular weight of 577.62 g/mol. Its IUPAC name is 6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine
PubChem CID166556673
Molecular FormulaC29H30F3N9O
Molecular Weight577.62 g/mol
Exact Mass577.25
IUPAC Name6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(-c2nc3cc(CN4CCC5(CC5)C4)cc(C(F)(F)F)c3o2)n1
InChIInChI=1S/C29H30F3N9O/c1-4-33-23-12-18(24-19(13-35-40(24)3)26-38-34-16-39(26)2)11-22(36-23)27-37-21-10-17(9-20(25(21)42-27)29(30,31)32)14-41-8-7-28(15-41)5-6-28/h9-13,16H,4-8,14-15H2,1-3H3,(H,33,36)
InChIKeyKOEYSXBKFYEGME-UHFFFAOYSA-N
XLogP5.52
TPSA102.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine?
The IUPAC name of 6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine (CID 166556673) is 6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine?
The canonical SMILES for 6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine is CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(-c2nc3cc(CN4CCC5(CC5)C4)cc(C(F)(F)F)c3o2)n1.
What is the InChIKey of 6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine?
The InChIKey is KOEYSXBKFYEGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N9O/c1-4-33-23-12-18(24-19(13-35-40(24)3)26-38-34-16-39(26)2)11-22(36-23)27-37-21-10-17(9-20(25(21)42-27)29(30,31)32)14-41-8-7-28(15-41)5-6-28/h9-13,16H,4-8,14-15H2,1-3H3,(H,33,36).
What are the key properties of 6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine?
6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine has a molecular weight of 577.62 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-ethyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 166556673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).