2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C25H24F2N10O — CID 158293080

About 2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 158293080) has the molecular formula C25H24F2N10O and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 158293080
• Molecular Formula: C25H24F2N10O
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.21
• IUPAC Name: 2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: Cc1nccc(C(=O)N2CCC(N3CC(C(F)C#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F
• InChI: InChI=1S/C25H24F2N10O/c1-15-21(27)18(2-5-29-15)24(38)35-6-3-17(4-7-35)36-12-25(13-36,20(26)8-28)37-11-16(9-33-37)22-19-10-32-34-23(19)31-14-30-22/h2,5,9-11,14,17,20H,3-4,6-7,12-13H2,1H3,(H,30,31,32,34)
• InChIKey: NGGIMOFZBYUJDX-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 132.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 158293080) is 2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is Cc1nccc(C(=O)N2CCC(N3CC(C(F)C#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F.

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

The InChIKey is NGGIMOFZBYUJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N10O/c1-15-21(27)18(2-5-29-15)24(38)35-6-3-17(4-7-35)36-12-25(13-36,20(26)8-28)37-11-16(9-33-37)22-19-10-32-34-23(19)31-14-30-22/h2,5,9-11,14,17,20H,3-4,6-7,12-13H2,1H3,(H,30,31,32,34).

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

2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 518.53 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 158293080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).