2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C31H35F3N8O2 — CID 145259728

About 2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 145259728) has the molecular formula C31H35F3N8O2 and a molecular weight of 608.67 g/mol. Its IUPAC name is 2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 145259728
• Molecular Formula: C31H35F3N8O2
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.28
• IUPAC Name: 2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CC(C)(O)c1cc(OC2CCCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CCC2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C31H35F3N8O2/c1-29(2,43)21-13-25(31(32,33)34)40-26(14-21)44-23-7-3-5-22(6-4-8-23)41-17-30(18-41,10-11-35)42-16-20(15-39-42)27-24-9-12-36-28(24)38-19-37-27/h9,12-16,19,22-23,43H,3-8,10,17-18H2,1-2H3,(H,36,37,38)
• InChIKey: QFIORHBTNLOXOY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 128.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 145259728) is 2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC(C)(O)c1cc(OC2CCCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CCC2)nc(C(F)(F)F)c1.

What is the InChIKey of 2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is QFIORHBTNLOXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O2/c1-29(2,43)21-13-25(31(32,33)34)40-26(14-21)44-23-7-3-5-22(6-4-8-23)41-17-30(18-41,10-11-35)42-16-20(15-39-42)27-24-9-12-36-28(24)38-19-37-27/h9,12-16,19,22-23,43H,3-8,10,17-18H2,1-2H3,(H,36,37,38).

What are the key properties of 2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 608.67 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclooctyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 145259728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).