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

C30H38FN5O2 — CID 166525416

About 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-fluoropiperidin-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-fluoropiperidin-1-yl]ethanone (PubChem CID 166525416) has the molecular formula C30H38FN5O2 and a molecular weight of 519.67 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-fluoropiperidin-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-fluoropiperidin-1-yl]ethanone
• PubChem CID: 166525416
• Molecular Formula: C30H38FN5O2
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.30
• 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-fluoropiperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(F)(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)n[nH]2)CC1
• InChI: InChI=1S/C30H38FN5O2/c1-20(2)22-6-8-24(9-7-22)30(38,28(4)18-35(5)19-28)25-14-23(16-32-17-25)26-15-27(34-33-26)29(31)10-12-36(13-11-29)21(3)37/h6-9,14-17,20,38H,10-13,18-19H2,1-5H3,(H,33,34)/t30-/m0/s1
• InChIKey: OFHRNYFRZPOJIC-PMERELPUSA-N
• XLogP: 4.59
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-fluoropiperidin-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-fluoropiperidin-1-yl]ethanone (CID 166525416) is 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-fluoropiperidin-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-fluoropiperidin-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-fluoropiperidin-1-yl]ethanone is CC(=O)N1CCC(F)(c2cc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)n[nH]2)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-fluoropiperidin-1-yl]ethanone?

The InChIKey is OFHRNYFRZPOJIC-PMERELPUSA-N. The full InChI is InChI=1S/C30H38FN5O2/c1-20(2)22-6-8-24(9-7-22)30(38,28(4)18-35(5)19-28)25-14-23(16-32-17-25)26-15-27(34-33-26)29(31)10-12-36(13-11-29)21(3)37/h6-9,14-17,20,38H,10-13,18-19H2,1-5H3,(H,33,34)/t30-/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-fluoropiperidin-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-fluoropiperidin-1-yl]ethanone has a molecular weight of 519.67 g/mol, XLogP of 4.59, 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-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-fluoropiperidin-1-yl]ethanone is sourced from PubChem (CID 166525416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).