N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide

C31H30F2N6O3 — CID 145043648

About N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide

N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide (PubChem CID 145043648) has the molecular formula C31H30F2N6O3 and a molecular weight of 572.62 g/mol. Its IUPAC name is N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide
• PubChem CID: 145043648
• Molecular Formula: C31H30F2N6O3
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.23
• IUPAC Name: N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide
• SMILES: CCOc1cc(F)c(Cn2c(CC)c(-c3ncc(O)c(Nc4cc(NC(C)=O)ncc4C)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C31H30F2N6O3/c1-5-25-29(31-35-15-27(41)30(38-31)37-24-13-28(36-18(4)40)34-14-17(24)3)20-9-7-8-10-26(20)39(25)16-21-22(32)11-19(42-6-2)12-23(21)33/h7-15,41H,5-6,16H2,1-4H3,(H2,34,35,36,37,38,40)
• InChIKey: POFWBUGUBHFFGX-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 114.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide (CID 145043648) is N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide is CCOc1cc(F)c(Cn2c(CC)c(-c3ncc(O)c(Nc4cc(NC(C)=O)ncc4C)n3)c3ccccc32)c(F)c1.

What is the InChIKey of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide?

The InChIKey is POFWBUGUBHFFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O3/c1-5-25-29(31-35-15-27(41)30(38-31)37-24-13-28(36-18(4)40)34-14-17(24)3)20-9-7-8-10-26(20)39(25)16-21-22(32)11-19(42-6-2)12-23(21)33/h7-15,41H,5-6,16H2,1-4H3,(H2,34,35,36,37,38,40).

What are the key properties of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide?

N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide has a molecular weight of 572.62 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide is sourced from PubChem (CID 145043648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).