2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol

C25H30F2N4O2 — CID 166525503

About 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol

2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol (PubChem CID 166525503) has the molecular formula C25H30F2N4O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol
• PubChem CID: 166525503
• Molecular Formula: C25H30F2N4O2
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.23
• IUPAC Name: 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol
• SMILES: CC(C)c1ccc([C@](O)(c2cncc(-c3cc(C(F)(F)CO)[nH]n3)c2)C2(C)CN(C)C2)cc1
• InChI: InChI=1S/C25H30F2N4O2/c1-16(2)17-5-7-19(8-6-17)25(33,23(3)13-31(4)14-23)20-9-18(11-28-12-20)21-10-22(30-29-21)24(26,27)15-32/h5-12,16,32-33H,13-15H2,1-4H3,(H,29,30)/t25-/m0/s1
• InChIKey: YIRXWLBTBBCYGR-VWLOTQADSA-N
• XLogP: 3.87
• TPSA: 85.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol?

The IUPAC name of 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) is 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol.

What is the SMILES notation for 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol?

The canonical SMILES for 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol is CC(C)c1ccc([C@](O)(c2cncc(-c3cc(C(F)(F)CO)[nH]n3)c2)C2(C)CN(C)C2)cc1.

What is the InChIKey of 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol?

The InChIKey is YIRXWLBTBBCYGR-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30F2N4O2/c1-16(2)17-5-7-19(8-6-17)25(33,23(3)13-31(4)14-23)20-9-18(11-28-12-20)21-10-22(30-29-21)24(26,27)15-32/h5-12,16,32-33H,13-15H2,1-4H3,(H,29,30)/t25-/m0/s1.

What are the key properties of 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol?

2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol has a molecular weight of 456.54 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol is sourced from PubChem (CID 166525503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).