[3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate

C35H29F3N8O4 — CID 11365941

About [3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate

[3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate (PubChem CID 11365941) has the molecular formula C35H29F3N8O4 and a molecular weight of 682.66 g/mol. Its IUPAC name is [3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate
• PubChem CID: 11365941
• Molecular Formula: C35H29F3N8O4
• Molecular Weight: 682.66 g/mol
• Exact Mass: 682.23
• IUPAC Name: [3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate
• SMILES: CC(=O)OCc1cccc(Nc2ncnc3c2ccn3C(=O)Nc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)c1
• InChI: InChI=1S/C35H29F3N8O4/c1-20-7-8-27(43-33(48)24-12-25(35(36,37)38)14-28(13-24)45-16-21(2)41-19-45)15-30(20)44-34(49)46-10-9-29-31(39-18-40-32(29)46)42-26-6-4-5-23(11-26)17-50-22(3)47/h4-16,18-19H,17H2,1-3H3,(H,43,48)(H,44,49)(H,39,40,42)
• InChIKey: FTVDRSKMAKDXMF-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 145.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.66
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate?

The IUPAC name of [3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate (CID 11365941) is [3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate.

What is the SMILES notation for [3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate?

The canonical SMILES for [3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate is CC(=O)OCc1cccc(Nc2ncnc3c2ccn3C(=O)Nc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)c1.

What is the InChIKey of [3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate?

The InChIKey is FTVDRSKMAKDXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N8O4/c1-20-7-8-27(43-33(48)24-12-25(35(36,37)38)14-28(13-24)45-16-21(2)41-19-45)15-30(20)44-34(49)46-10-9-29-31(39-18-40-32(29)46)42-26-6-4-5-23(11-26)17-50-22(3)47/h4-16,18-19H,17H2,1-3H3,(H,43,48)(H,44,49)(H,39,40,42).

What are the key properties of [3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate?

[3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate has a molecular weight of 682.66 g/mol, XLogP of 7.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[7-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate is sourced from PubChem (CID 11365941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).