tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C20H25F3N6O5 — CID 137026130

About tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137026130) has the molecular formula C20H25F3N6O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137026130
• Molecular Formula: C20H25F3N6O5
• Molecular Weight: 486.45 g/mol
• Exact Mass: 486.18
• IUPAC Name: tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)NNC(=O)CC(F)(F)F)cnn23)CC1
• InChI: InChI=1S/C20H25F3N6O5/c1-19(2,3)34-18(33)28-6-4-11(5-7-28)13-8-14(30)25-16-12(10-24-29(13)16)17(32)27-26-15(31)9-20(21,22)23/h8,10-11H,4-7,9H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)
• InChIKey: FDINQUMNKHCDGK-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 137.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137026130) is tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)NNC(=O)CC(F)(F)F)cnn23)CC1.

What is the InChIKey of tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is FDINQUMNKHCDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O5/c1-19(2,3)34-18(33)28-6-4-11(5-7-28)13-8-14(30)25-16-12(10-24-29(13)16)17(32)27-26-15(31)9-20(21,22)23/h8,10-11H,4-7,9H2,1-3H3,(H,25,30)(H,26,31)(H,27,32).

What are the key properties of tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 486.45 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137026130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).