(5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate

C19H22ClF3N4O5 — CID 126570115

About (5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate

(5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 126570115) has the molecular formula C19H22ClF3N4O5 and a molecular weight of 478.86 g/mol. Its IUPAC name is (5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: (5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 126570115
• Molecular Formula: C19H22ClF3N4O5
• Molecular Weight: 478.86 g/mol
• Exact Mass: 478.12
• IUPAC Name: (5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCn1c(C(=O)OCCCC(=O)C(F)(F)F)cc2cnc(Cl)nc21
• InChI: InChI=1S/C19H22ClF3N4O5/c1-18(2,3)32-17(30)24-6-7-27-12(9-11-10-25-16(20)26-14(11)27)15(29)31-8-4-5-13(28)19(21,22)23/h9-10H,4-8H2,1-3H3,(H,24,30)
• InChIKey: NKVMRUSLYSXAGY-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.86
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of (5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 126570115) is (5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for (5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for (5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)NCCn1c(C(=O)OCCCC(=O)C(F)(F)F)cc2cnc(Cl)nc21.

What is the InChIKey of (5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is NKVMRUSLYSXAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4O5/c1-18(2,3)32-17(30)24-6-7-27-12(9-11-10-25-16(20)26-14(11)27)15(29)31-8-4-5-13(28)19(21,22)23/h9-10H,4-8H2,1-3H3,(H,24,30).

What are the key properties of (5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate?

(5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 478.86 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5,5,5-trifluoro-4-oxopentyl) 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 126570115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).