N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide

C21H25F2N7O2 — CID 170730775

About N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide (PubChem CID 170730775) has the molecular formula C21H25F2N7O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide
• PubChem CID: 170730775
• Molecular Formula: C21H25F2N7O2
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.20
• IUPAC Name: N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(-c2cc(C(C)(C)O)n(C)n2)cn1
• InChI: InChI=1S/C21H25F2N7O2/c1-11-7-18(28-19(25-11)21(5,22)23)27-14-9-17(26-12(2)31)24-10-13(14)15-8-16(20(3,4)32)30(6)29-15/h7-10,32H,1-6H3,(H2,24,25,26,27,28,31)
• InChIKey: VXFKDAOKRZSNDZ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 117.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide (CID 170730775) is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(-c2cc(C(C)(C)O)n(C)n2)cn1.

What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide?

The InChIKey is VXFKDAOKRZSNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O2/c1-11-7-18(28-19(25-11)21(5,22)23)27-14-9-17(26-12(2)31)24-10-13(14)15-8-16(20(3,4)32)30(6)29-15/h7-10,32H,1-6H3,(H2,24,25,26,27,28,31).

What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide?

N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide has a molecular weight of 445.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 170730775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).