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

C35H29F3N8O4 — CID 69285215

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

[3-[[7-[methyl-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate (PubChem CID 69285215) has the molecular formula C35H29F3N8O4 and a molecular weight of 682.66 g/mol. Its IUPAC name is [3-[[7-[methyl-[3-[[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-[methyl-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate
• PubChem CID: 69285215
• Molecular Formula: C35H29F3N8O4
• Molecular Weight: 682.66 g/mol
• Exact Mass: 682.23
• IUPAC Name: [3-[[7-[methyl-[3-[[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)N(C)c2cccc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)c2)c1
• InChI: InChI=1S/C35H29F3N8O4/c1-21-17-45(20-41-21)29-14-24(13-25(15-29)35(36,37)38)33(48)43-27-8-5-9-28(16-27)44(3)34(49)46-11-10-30-31(39-19-40-32(30)46)42-26-7-4-6-23(12-26)18-50-22(2)47/h4-17,19-20H,18H2,1-3H3,(H,43,48)(H,39,40,42)
• InChIKey: LWMFDLVRLFDTQQ-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• 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	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[7-[methyl-[3-[[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-[methyl-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate (CID 69285215) is [3-[[7-[methyl-[3-[[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-[methyl-[3-[[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-[methyl-[3-[[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)N(C)c2cccc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)c2)c1.

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

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

[3-[[7-[methyl-[3-[[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 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[7-[methyl-[3-[[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 69285215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).