1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one

C30H33F3N4O2 — CID 157026286

About 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one

1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one (PubChem CID 157026286) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
• PubChem CID: 157026286
• Molecular Formula: C30H33F3N4O2
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.26
• IUPAC Name: 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
• SMILES: CC(C)c1ccc([C@](O)(c2cncc(N3CC(c4ccc(C(F)(F)F)nc4)CC3=O)c2)C2(C)CN(C)C2)cc1
• InChI: InChI=1S/C30H33F3N4O2/c1-19(2)20-5-8-23(9-6-20)29(39,28(3)17-36(4)18-28)24-12-25(15-34-14-24)37-16-22(11-27(37)38)21-7-10-26(35-13-21)30(31,32)33/h5-10,12-15,19,22,39H,11,16-18H2,1-4H3/t22?,29-/m0/s1
• InChIKey: QRNGDKDIQCBYSZ-JKDDQTOVSA-N
• XLogP: 5.33
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one?

The IUPAC name of 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) is 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one?

The canonical SMILES for 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one is CC(C)c1ccc([C@](O)(c2cncc(N3CC(c4ccc(C(F)(F)F)nc4)CC3=O)c2)C2(C)CN(C)C2)cc1.

What is the InChIKey of 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one?

The InChIKey is QRNGDKDIQCBYSZ-JKDDQTOVSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c1-19(2)20-5-8-23(9-6-20)29(39,28(3)17-36(4)18-28)24-12-25(15-34-14-24)37-16-22(11-27(37)38)21-7-10-26(35-13-21)30(31,32)33/h5-10,12-15,19,22,39H,11,16-18H2,1-4H3/t22?,29-/m0/s1.

What are the key properties of 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one?

1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one has a molecular weight of 538.61 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 157026286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).