(2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one

C22H28F3N3O2 — CID 139518317

IUPAC(2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one
SMILESC[C@@](O)(CC(=O)CCCCc1nc2ccc(C(F)(F)F)nc2n1C1CCC1)C1CC1
InChIInChI=1S/C22H28F3N3O2/c1-21(30,14-9-10-14)13-16(29)7-2-3-8-19-26-17-11-12-18(22(23,24)25)27-20(17)28(19)15-5-4-6-15/h11-12,14-15,30H,2-10,13H2,1H3/t21-/m1/s1
InChIKeyZYMYESPWNCSWID-OAQYLSRUSA-N
MW423.48 g/mol
LogP5.01
Rot. Bonds9

About (2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one

(2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one (PubChem CID 139518317) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is (2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one.

Molecular Properties

Compound Name(2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one
PubChem CID139518317
Molecular FormulaC22H28F3N3O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Name(2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one
SMILESC[C@@](O)(CC(=O)CCCCc1nc2ccc(C(F)(F)F)nc2n1C1CCC1)C1CC1
InChIInChI=1S/C22H28F3N3O2/c1-21(30,14-9-10-14)13-16(29)7-2-3-8-19-26-17-11-12-18(22(23,24)25)27-20(17)28(19)15-5-4-6-15/h11-12,14-15,30H,2-10,13H2,1H3/t21-/m1/s1
InChIKeyZYMYESPWNCSWID-OAQYLSRUSA-N
XLogP5.01
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one?
The IUPAC name of (2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one (CID 139518317) is (2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one.
What is the SMILES notation for (2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one?
The canonical SMILES for (2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one is C[C@@](O)(CC(=O)CCCCc1nc2ccc(C(F)(F)F)nc2n1C1CCC1)C1CC1.
What is the InChIKey of (2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one?
The InChIKey is ZYMYESPWNCSWID-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28F3N3O2/c1-21(30,14-9-10-14)13-16(29)7-2-3-8-19-26-17-11-12-18(22(23,24)25)27-20(17)28(19)15-5-4-6-15/h11-12,14-15,30H,2-10,13H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one?
(2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one has a molecular weight of 423.48 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one is sourced from PubChem (CID 139518317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).