1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

C29H36FN5O2 — CID 166525414

About 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 166525414) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
• PubChem CID: 166525414
• Molecular Formula: C29H36FN5O2
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.29
• IUPAC Name: 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(F)CN(C)C4)c3)n[nH]2)CC1
• InChI: InChI=1S/C29H36FN5O2/c1-19(2)21-5-7-24(8-6-21)29(37,28(30)17-34(4)18-28)25-13-23(15-31-16-25)27-14-26(32-33-27)22-9-11-35(12-10-22)20(3)36/h5-8,13-16,19,22,37H,9-12,17-18H2,1-4H3,(H,32,33)/t29-/m0/s1
• InChIKey: MURGBUGIXPGBEY-LJAQVGFWSA-N
• XLogP: 4.21
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 166525414) is 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(F)CN(C)C4)c3)n[nH]2)CC1.

What is the InChIKey of 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?

The InChIKey is MURGBUGIXPGBEY-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-19(2)21-5-7-24(8-6-21)29(37,28(30)17-34(4)18-28)25-13-23(15-31-16-25)27-14-26(32-33-27)22-9-11-35(12-10-22)20(3)36/h5-8,13-16,19,22,37H,9-12,17-18H2,1-4H3,(H,32,33)/t29-/m0/s1.

What are the key properties of 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?

1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 505.64 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166525414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).