2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile

C28H30F3N7O2 — CID 178052798

About 2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile

2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (PubChem CID 178052798) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
• PubChem CID: 178052798
• Molecular Formula: C28H30F3N7O2
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
• SMILES: C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C12CC(C1)[C@@H](C(F)(F)F)O2
• InChI: InChI=1S/C28H30F3N7O2/c1-16-13-37(25(39)27-9-19(10-27)22(40-27)28(29,30)31)17(2)12-36(16)23-21-24(35-15-34-23)38(14-26(21)5-3-6-26)20-8-18(11-32)4-7-33-20/h4,7-8,15-17,19,22H,3,5-6,9-10,12-14H2,1-2H3/t16-,17+,19?,22-,27?/m0/s1
• InChIKey: YKMRMWYVNRATHR-UJNLAXFTSA-N
• XLogP: 3.85
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?

The IUPAC name of 2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (CID 178052798) is 2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?

The canonical SMILES for 2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C12CC(C1)[C@@H](C(F)(F)F)O2.

What is the InChIKey of 2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?

The InChIKey is YKMRMWYVNRATHR-UJNLAXFTSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-16-13-37(25(39)27-9-19(10-27)22(40-27)28(29,30)31)17(2)12-36(16)23-21-24(35-15-34-23)38(14-26(21)5-3-6-26)20-8-18(11-32)4-7-33-20/h4,7-8,15-17,19,22H,3,5-6,9-10,12-14H2,1-2H3/t16-,17+,19?,22-,27?/m0/s1.

What are the key properties of 2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?

2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile has a molecular weight of 553.59 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,5R)-2,5-dimethyl-4-[(3S)-3-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane-1-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 178052798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).