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

C30H32F3N9O2 — CID 123143472

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

2-[3-[5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 123143472) has the molecular formula C30H32F3N9O2 and a molecular weight of 607.64 g/mol. Its IUPAC name is 2-[3-[5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 123143472
• Molecular Formula: C30H32F3N9O2
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.26
• IUPAC Name: 2-[3-[5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2ncc(-c3ncnc4[nH]ccc34)c2C2CCC(Oc3cc(CN4CC(O)C4)cc(C(F)(F)F)n3)CC2)CNC1
• InChI: InChI=1S/C30H32F3N9O2/c31-30(32,33)24-9-18(12-41-13-20(43)14-41)10-25(40-24)44-21-3-1-19(2-4-21)27-23(26-22-5-8-36-28(22)38-17-37-26)11-39-42(27)29(6-7-34)15-35-16-29/h5,8-11,17,19-21,35,43H,1-4,6,12-16H2,(H,36,37,38)
• InChIKey: SQXCTZKATASYBQ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 140.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 123143472) is 2-[3-[5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[3-[5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2ncc(-c3ncnc4[nH]ccc34)c2C2CCC(Oc3cc(CN4CC(O)C4)cc(C(F)(F)F)n3)CC2)CNC1.

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

The InChIKey is SQXCTZKATASYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O2/c31-30(32,33)24-9-18(12-41-13-20(43)14-41)10-25(40-24)44-21-3-1-19(2-4-21)27-23(26-22-5-8-36-28(22)38-17-37-26)11-39-42(27)29(6-7-34)15-35-16-29/h5,8-11,17,19-21,35,43H,1-4,6,12-16H2,(H,36,37,38).

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

2-[3-[5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 607.64 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 123143472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).