N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide

C21H26ClF2N7O2 — CID 165385591

About N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide

N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide (PubChem CID 165385591) has the molecular formula C21H26ClF2N7O2 and a molecular weight of 481.94 g/mol. Its IUPAC name is N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide
• PubChem CID: 165385591
• Molecular Formula: C21H26ClF2N7O2
• Molecular Weight: 481.94 g/mol
• Exact Mass: 481.18
• IUPAC Name: N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide
• SMILES: Cc1nn(C(C)(C)C#N)cc1Nc1ncc(Cl)c(OCC2CCC(NC(=O)C(F)F)CC2)n1
• InChI: InChI=1S/C21H26ClF2N7O2/c1-12-16(9-31(30-12)21(2,3)11-25)28-20-26-8-15(22)19(29-20)33-10-13-4-6-14(7-5-13)27-18(32)17(23)24/h8-9,13-14,17H,4-7,10H2,1-3H3,(H,27,32)(H,26,28,29)
• InChIKey: RAFYHSHXCFHFNY-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 117.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.94
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide?

The IUPAC name of N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide (CID 165385591) is N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide.

What is the SMILES notation for N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide?

The canonical SMILES for N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide is Cc1nn(C(C)(C)C#N)cc1Nc1ncc(Cl)c(OCC2CCC(NC(=O)C(F)F)CC2)n1.

What is the InChIKey of N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide?

The InChIKey is RAFYHSHXCFHFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF2N7O2/c1-12-16(9-31(30-12)21(2,3)11-25)28-20-26-8-15(22)19(29-20)33-10-13-4-6-14(7-5-13)27-18(32)17(23)24/h8-9,13-14,17H,4-7,10H2,1-3H3,(H,27,32)(H,26,28,29).

What are the key properties of N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide?

N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide has a molecular weight of 481.94 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-chloro-2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]-2,2-difluoroacetamide is sourced from PubChem (CID 165385591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).