2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

C20H24ClF2N7O2 — CID 165385665

About 2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 165385665) has the molecular formula C20H24ClF2N7O2 and a molecular weight of 467.91 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
• PubChem CID: 165385665
• Molecular Formula: C20H24ClF2N7O2
• Molecular Weight: 467.91 g/mol
• Exact Mass: 467.16
• IUPAC Name: 2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
• SMILES: Cc1nn(C(C)(C)C#N)cc1Nc1ncc(Cl)c(OCC2CCN(C(=O)C(F)F)CC2)n1
• InChI: InChI=1S/C20H24ClF2N7O2/c1-12-15(9-30(28-12)20(2,3)11-24)26-19-25-8-14(21)17(27-19)32-10-13-4-6-29(7-5-13)18(31)16(22)23/h8-9,13,16H,4-7,10H2,1-3H3,(H,25,26,27)
• InChIKey: XOSVSAHBJUOXQK-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.91
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 165385665) is 2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is Cc1nn(C(C)(C)C#N)cc1Nc1ncc(Cl)c(OCC2CCN(C(=O)C(F)F)CC2)n1.

What is the InChIKey of 2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?

The InChIKey is XOSVSAHBJUOXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N7O2/c1-12-15(9-30(28-12)20(2,3)11-24)26-19-25-8-14(21)17(27-19)32-10-13-4-6-29(7-5-13)18(31)16(22)23/h8-9,13,16H,4-7,10H2,1-3H3,(H,25,26,27).

What are the key properties of 2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?

2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 467.91 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-chloro-4-[[1-(2,2-difluoroacetyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 165385665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).