(1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol

C21H21F3N4O2 — CID 157026118

IUPAC(1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol
SMILESCN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cncc(-n3cccn3)c2)C1
InChIInChI=1S/C21H21F3N4O2/c1-19(13-27(2)14-19)20(29,15-4-6-18(7-5-15)30-21(22,23)24)16-10-17(12-25-11-16)28-9-3-8-26-28/h3-12,29H,13-14H2,1-2H3
InChIKeyXSZNBBAUYRYYGZ-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.35
Rot. Bonds5

About (1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol

(1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol (PubChem CID 157026118) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is (1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol.

Molecular Properties

Compound Name(1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol
PubChem CID157026118
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name(1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol
SMILESCN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cncc(-n3cccn3)c2)C1
InChIInChI=1S/C21H21F3N4O2/c1-19(13-27(2)14-19)20(29,15-4-6-18(7-5-15)30-21(22,23)24)16-10-17(12-25-11-16)28-9-3-8-26-28/h3-12,29H,13-14H2,1-2H3
InChIKeyXSZNBBAUYRYYGZ-UHFFFAOYSA-N
XLogP3.35
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate
CID 157025931
1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]piperidin-3-ol
CID 157025946
2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol
CID 166525503
3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol
CID 175382570
3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one
CID 157025823
1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
CID 157026286
4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol
CID 175382685
3-fluoro-5-pyrazol-1-ylpyridine
CID 68804275
(R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-methylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 166525260
4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(5-methyl-3-pyridinyl)butan-2-ol
CID 175382940
(1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 175382726
(R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 157026196

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol?
The IUPAC name of (1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol (CID 157026118) is (1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol.
What is the SMILES notation for (1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol?
The canonical SMILES for (1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol is CN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cncc(-n3cccn3)c2)C1.
What is the InChIKey of (1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol?
The InChIKey is XSZNBBAUYRYYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-19(13-27(2)14-19)20(29,15-4-6-18(7-5-15)30-21(22,23)24)16-10-17(12-25-11-16)28-9-3-8-26-28/h3-12,29H,13-14H2,1-2H3.
What are the key properties of (1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol?
(1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol has a molecular weight of 418.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol is sourced from PubChem (CID 157026118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).