1-[4-[3-[5-[(R)-(3,5-difluoro-4-propan-2-ylphenyl)-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

C30H37F2N5O2 — CID 166525280

About 1-[4-[3-[5-[(R)-(3,5-difluoro-4-propan-2-ylphenyl)-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

1-[4-[3-[5-[(R)-(3,5-difluoro-4-propan-2-ylphenyl)-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 166525280) has the molecular formula C30H37F2N5O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 1-[4-[3-[5-[(R)-(3,5-difluoro-4-propan-2-ylphenyl)-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[5-[(R)-(3,5-difluoro-4-propan-2-ylphenyl)-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
• PubChem CID: 166525280
• Molecular Formula: C30H37F2N5O2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.29
• IUPAC Name: 1-[4-[3-[5-[(R)-(3,5-difluoro-4-propan-2-ylphenyl)-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4cc(F)c(C(C)C)c(F)c4)C4(C)CN(C)C4)c3)n[nH]2)CC1
• InChI: InChI=1S/C30H37F2N5O2/c1-18(2)28-24(31)11-22(12-25(28)32)30(39,29(4)16-36(5)17-29)23-10-21(14-33-15-23)27-13-26(34-35-27)20-6-8-37(9-7-20)19(3)38/h10-15,18,20,39H,6-9,16-17H2,1-5H3,(H,34,35)/t30-/m0/s1
• InChIKey: VBAMHYHAFUQLHJ-PMERELPUSA-N
• XLogP: 4.79
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-[5-[(R)-(3,5-difluoro-4-propan-2-ylphenyl)-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 166525280) is 1-[4-[3-[5-[(R)-(3,5-difluoro-4-propan-2-ylphenyl)-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[3-[5-[(R)-(3,5-difluoro-4-propan-2-ylphenyl)-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(-c3cncc([C@@](O)(c4cc(F)c(C(C)C)c(F)c4)C4(C)CN(C)C4)c3)n[nH]2)CC1.

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

The InChIKey is VBAMHYHAFUQLHJ-PMERELPUSA-N. The full InChI is InChI=1S/C30H37F2N5O2/c1-18(2)28-24(31)11-22(12-25(28)32)30(39,29(4)16-36(5)17-29)23-10-21(14-33-15-23)27-13-26(34-35-27)20-6-8-37(9-7-20)19(3)38/h10-15,18,20,39H,6-9,16-17H2,1-5H3,(H,34,35)/t30-/m0/s1.

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

1-[4-[3-[5-[(R)-(3,5-difluoro-4-propan-2-ylphenyl)-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 537.66 g/mol, XLogP of 4.79, 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)-(3,5-difluoro-4-propan-2-ylphenyl)-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166525280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).