1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione

C22H29F3N2O3 — CID 157413919

IUPAC1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione
SMILESC[C@H](Oc1cc(C(=O)CC(C(=O)N2CCC2)C(C)(C)C)ncc1C1CC1)C(F)(F)F
InChIInChI=1S/C22H29F3N2O3/c1-13(22(23,24)25)30-19-11-17(26-12-15(19)14-6-7-14)18(28)10-16(21(2,3)4)20(29)27-8-5-9-27/h11-14,16H,5-10H2,1-4H3/t13-,16?/m0/s1
InChIKeyBOPOKZREZIQYBV-KNVGNIICSA-N
MW426.48 g/mol
LogP4.76
Rot. Bonds7

About 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione

1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione (PubChem CID 157413919) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione
PubChem CID157413919
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione
SMILESC[C@H](Oc1cc(C(=O)CC(C(=O)N2CCC2)C(C)(C)C)ncc1C1CC1)C(F)(F)F
InChIInChI=1S/C22H29F3N2O3/c1-13(22(23,24)25)30-19-11-17(26-12-15(19)14-6-7-14)18(28)10-16(21(2,3)4)20(29)27-8-5-9-27/h11-14,16H,5-10H2,1-4H3/t13-,16?/m0/s1
InChIKeyBOPOKZREZIQYBV-KNVGNIICSA-N
XLogP4.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

N-(1-cyano-2,2-dimethylpropyl)-5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxamide
CID 90214975
N-(2-cyano-1-methylsulfonylpropan-2-yl)-5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxamide
CID 90214905
5-cyclopropyl-N-[1-cyclopropyl-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxamide
CID 141483767
3-tert-butyl-5-[5-cyclopropyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-2H-oxadiazole
CID 152723725
1-[5-cyclopropyl-4-(cyclopropylmethoxy)-2-pyridinyl]-4-hydroxy-5,5-dimethylhexan-1-one
CID 162245441
5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-methylpropan-2-amine
CID 158536635
5-cyclopropyl-4-(1,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
CID 175494363
N-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 90204122
N-(4-amino-2-cyclopropyl-4-oxobutan-2-yl)-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide
CID 90204486
5-cyclopropyl-N-[(1R)-2,2-dimethyl-1-(1-methyltetrazol-5-yl)propyl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118539973
5-cyclopropyl-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide
CID 90204511
tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 158986571

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione (CID 157413919) is 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione is C[C@H](Oc1cc(C(=O)CC(C(=O)N2CCC2)C(C)(C)C)ncc1C1CC1)C(F)(F)F.
What is the InChIKey of 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione?
The InChIKey is BOPOKZREZIQYBV-KNVGNIICSA-N. The full InChI is InChI=1S/C22H29F3N2O3/c1-13(22(23,24)25)30-19-11-17(26-12-15(19)14-6-7-14)18(28)10-16(21(2,3)4)20(29)27-8-5-9-27/h11-14,16H,5-10H2,1-4H3/t13-,16?/m0/s1.
What are the key properties of 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione?
1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione has a molecular weight of 426.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 157413919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).