2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

C27H26F4N10O — CID 166950453

About 2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 166950453) has the molecular formula C27H26F4N10O and a molecular weight of 582.57 g/mol. Its IUPAC name is 2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 166950453
• Molecular Formula: C27H26F4N10O
• Molecular Weight: 582.57 g/mol
• Exact Mass: 582.22
• IUPAC Name: 2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: CCn1ncc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6ccnc(C(F)(F)F)c6F)CC5)C4)c3)ncnc21
• InChI: InChI=1S/C27H26F4N10O/c1-2-40-24-20(12-36-40)22(34-16-35-24)17-11-37-41(13-17)26(6-7-32)14-39(15-26)18-4-9-38(10-5-18)25(42)19-3-8-33-23(21(19)28)27(29,30)31/h3,8,11-13,16,18H,2,4-6,9-10,14-15H2,1H3
• InChIKey: WXADEMVJDKTDML-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 121.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (CID 166950453) is 2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is CCn1ncc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6ccnc(C(F)(F)F)c6F)CC5)C4)c3)ncnc21.

What is the InChIKey of 2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is WXADEMVJDKTDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N10O/c1-2-40-24-20(12-36-40)22(34-16-35-24)17-11-37-41(13-17)26(6-7-32)14-39(15-26)18-4-9-38(10-5-18)25(42)19-3-8-33-23(21(19)28)27(29,30)31/h3,8,11-13,16,18H,2,4-6,9-10,14-15H2,1H3.

What are the key properties of 2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 582.57 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(1-ethylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 166950453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).