2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol

C25H30F2N4O2 — CID 166525268

IUPAC2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol
SMILESCN1CC(C)([C@](O)(c2ccc(C(C)(F)F)cc2)c2cncc(-c3cc(C(C)(C)O)[nH]n3)c2)C1
InChIInChI=1S/C25H30F2N4O2/c1-22(2,32)21-11-20(29-30-21)16-10-19(13-28-12-16)25(33,23(3)14-31(5)15-23)18-8-6-17(7-9-18)24(4,26)27/h6-13,32-33H,14-15H2,1-5H3,(H,29,30)/t25-/m0/s1
InChIKeyRUYXTICTIJOWRB-VWLOTQADSA-N
MW456.54 g/mol
LogP4.00
Rot. Bonds6

About 2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol

2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol (PubChem CID 166525268) has the molecular formula C25H30F2N4O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol
PubChem CID166525268
Molecular FormulaC25H30F2N4O2
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol
SMILESCN1CC(C)([C@](O)(c2ccc(C(C)(F)F)cc2)c2cncc(-c3cc(C(C)(C)O)[nH]n3)c2)C1
InChIInChI=1S/C25H30F2N4O2/c1-22(2,32)21-11-20(29-30-21)16-10-19(13-28-12-16)25(33,23(3)14-31(5)15-23)18-8-6-17(7-9-18)24(4,26)27/h6-13,32-33H,14-15H2,1-5H3,(H,29,30)/t25-/m0/s1
InChIKeyRUYXTICTIJOWRB-VWLOTQADSA-N
XLogP4.00
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol with MolForge

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Related Compounds

{4-[4-(1H-pyrazol-5-yl)phenyl]pyridin-2-yl}methanol
CID 50956474
2-{5-[4-(1H-pyrazol-5-yl)phenyl]pyridin-3-yl}propan-2-ol
CID 121500067
(+/-)-5-(4-Fluorophenyl)-3-(7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-(pyridin-4-yl)pyrazole
CID 9929658
2-[6-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]-3-pyridinyl]propan-2-ol
CID 11552812
1-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-3-phenylpropan-1-ol
CID 12106170
5-(4-Fluorophenyl)-4-(4-pyridinyl)-1h-pyrazole-3-methanol
CID 22037697
(3-fluorophenyl)-(4-pyridin-4-yl-1H-pyrazol-5-yl)methanol
CID 22574511
(3-fluorophenyl)-(5-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)methanol
CID 22574546
5-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-2-methylpentan-2-ol
CID 22953933
1-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-4-phenylbutan-1-ol
CID 24821523
1-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-3-(3-methylphenyl)propan-1-ol
CID 24821524
1-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-3-phenylbutan-1-ol
CID 24821593

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol?
The IUPAC name of 2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol (CID 166525268) is 2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol is CN1CC(C)([C@](O)(c2ccc(C(C)(F)F)cc2)c2cncc(-c3cc(C(C)(C)O)[nH]n3)c2)C1.
What is the InChIKey of 2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol?
The InChIKey is RUYXTICTIJOWRB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30F2N4O2/c1-22(2,32)21-11-20(29-30-21)16-10-19(13-28-12-16)25(33,23(3)14-31(5)15-23)18-8-6-17(7-9-18)24(4,26)27/h6-13,32-33H,14-15H2,1-5H3,(H,29,30)/t25-/m0/s1.
What are the key properties of 2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol?
2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol has a molecular weight of 456.54 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(R)-[4-(1,1-difluoroethyl)phenyl]-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol is sourced from PubChem (CID 166525268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).