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

C28H30F3N9O — CID 71257513

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

2-[1-[4-[[4-(methylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 71257513) has the molecular formula C28H30F3N9O and a molecular weight of 565.60 g/mol. Its IUPAC name is 2-[1-[4-[[4-(methylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[4-[[4-(methylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 71257513
• Molecular Formula: C28H30F3N9O
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.25
• IUPAC Name: 2-[1-[4-[[4-(methylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CNCc1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C28H30F3N9O/c1-33-12-18-10-23(28(29,30)31)38-24(11-18)41-21-4-2-20(3-5-21)39-15-27(16-39,7-8-32)40-14-19(13-37-40)25-22-6-9-34-26(22)36-17-35-25/h6,9-11,13-14,17,20-21,33H,2-5,7,12,15-16H2,1H3,(H,34,35,36)
• InChIKey: QCKKOXIROSDZHZ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 120.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-[[4-(methylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 71257513) is 2-[1-[4-[[4-(methylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-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-[4-[[4-(methylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[4-[[4-(methylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CNCc1cc(OC2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1.

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

The InChIKey is QCKKOXIROSDZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O/c1-33-12-18-10-23(28(29,30)31)38-24(11-18)41-21-4-2-20(3-5-21)39-15-27(16-39,7-8-32)40-14-19(13-37-40)25-22-6-9-34-26(22)36-17-35-25/h6,9-11,13-14,17,20-21,33H,2-5,7,12,15-16H2,1H3,(H,34,35,36).

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

2-[1-[4-[[4-(methylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 565.60 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[[4-(methylaminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 71257513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).