N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide

C34H33F3N6O2 — CID 146581421

About N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide

N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide (PubChem CID 146581421) has the molecular formula C34H33F3N6O2 and a molecular weight of 614.67 g/mol. Its IUPAC name is N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide
• PubChem CID: 146581421
• Molecular Formula: C34H33F3N6O2
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.26
• IUPAC Name: N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CCN(c2ccc(-c3ccc(C)c(Oc4nc(-c5ccncc5)nc5ccn(C)c45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C34H33F3N6O2/c1-21-4-5-26(19-30(21)45-33-31-28(12-15-42(31)3)40-32(41-33)24-8-13-38-14-9-24)25-6-7-29(27(18-25)34(35,36)37)43-16-10-23(11-17-43)20-39-22(2)44/h4-9,12-15,18-19,23H,10-11,16-17,20H2,1-3H3,(H,39,44)
• InChIKey: YIHBCKGECQCBHW-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide?

The IUPAC name of N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide (CID 146581421) is N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide.

What is the SMILES notation for N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(c2ccc(-c3ccc(C)c(Oc4nc(-c5ccncc5)nc5ccn(C)c45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide?

The InChIKey is YIHBCKGECQCBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O2/c1-21-4-5-26(19-30(21)45-33-31-28(12-15-42(31)3)40-32(41-33)24-8-13-38-14-9-24)25-6-7-29(27(18-25)34(35,36)37)43-16-10-23(11-17-43)20-39-22(2)44/h4-9,12-15,18-19,23H,10-11,16-17,20H2,1-3H3,(H,39,44).

What are the key properties of N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide?

N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 614.67 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 146581421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).