2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

C27H25F3N8O2 — CID 53379961

About 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 53379961) has the molecular formula C27H25F3N8O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 53379961
• Molecular Formula: C27H25F3N8O2
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.21
• IUPAC Name: 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cccc(OC(F)(F)F)c3)CC2)C1
• InChI: InChI=1S/C27H25F3N8O2/c28-27(29,30)40-21-3-1-2-18(12-21)25(39)36-10-5-20(6-11-36)37-15-26(16-37,7-8-31)38-14-19(13-35-38)23-22-4-9-32-24(22)34-17-33-23/h1-4,9,12-14,17,20H,5-7,10-11,15-16H2,(H,32,33,34)
• InChIKey: UNNSPOJJWNTDJL-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 115.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (CID 53379961) is 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cccc(OC(F)(F)F)c3)CC2)C1.

What is the InChIKey of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is UNNSPOJJWNTDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O2/c28-27(29,30)40-21-3-1-2-18(12-21)25(39)36-10-5-20(6-11-36)37-15-26(16-37,7-8-31)38-14-19(13-35-38)23-22-4-9-32-24(22)34-17-33-23/h1-4,9,12-14,17,20H,5-7,10-11,15-16H2,(H,32,33,34).

What are the key properties of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 550.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 53379961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).