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

C31H41N5O3 — CID 166525580

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

1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-methoxypiperidin-1-yl]ethanone (PubChem CID 166525580) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-methoxypiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-methoxypiperidin-1-yl]ethanone
• PubChem CID: 166525580
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-methoxypiperidin-1-yl]ethanone
• SMILES: COC1(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)n[nH]2)CCN(C(C)=O)CC1
• InChI: InChI=1S/C31H41N5O3/c1-21(2)23-7-9-25(10-8-23)31(38,29(4)19-35(5)20-29)26-15-24(17-32-18-26)27-16-28(34-33-27)30(39-6)11-13-36(14-12-30)22(3)37/h7-10,15-18,21,38H,11-14,19-20H2,1-6H3,(H,33,34)/t31-/m0/s1
• InChIKey: UOJBIXUVVDUGFS-HKBQPEDESA-N
• XLogP: 4.27
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-methoxypiperidin-1-yl]ethanone (CID 166525580) is 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-methoxypiperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-methoxypiperidin-1-yl]ethanone is COC1(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)n[nH]2)CCN(C(C)=O)CC1.

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

The InChIKey is UOJBIXUVVDUGFS-HKBQPEDESA-N. The full InChI is InChI=1S/C31H41N5O3/c1-21(2)23-7-9-25(10-8-23)31(38,29(4)19-35(5)20-29)26-15-24(17-32-18-26)27-16-28(34-33-27)30(39-6)11-13-36(14-12-30)22(3)37/h7-10,15-18,21,38H,11-14,19-20H2,1-6H3,(H,33,34)/t31-/m0/s1.

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

1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-methoxypiperidin-1-yl]ethanone has a molecular weight of 531.70 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-methoxypiperidin-1-yl]ethanone is sourced from PubChem (CID 166525580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).