tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C25H29FN6O5 — CID 137018537

About tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018537) has the molecular formula C25H29FN6O5 and a molecular weight of 512.54 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137018537
• Molecular Formula: C25H29FN6O5
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.22
• IUPAC Name: tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: Cc1nn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c2c1C(=O)NNC(=O)c1ccccc1F
• InChI: InChI=1S/C25H29FN6O5/c1-14-20(23(35)29-28-22(34)16-7-5-6-8-17(16)26)21-27-19(33)13-18(32(21)30-14)15-9-11-31(12-10-15)24(36)37-25(2,3)4/h5-8,13,15H,9-12H2,1-4H3,(H,27,33)(H,28,34)(H,29,35)
• InChIKey: MDDZFOCQAUBSQT-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 137.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	2.66
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-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018537) is tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is Cc1nn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c2c1C(=O)NNC(=O)c1ccccc1F.

What is the InChIKey of tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is MDDZFOCQAUBSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O5/c1-14-20(23(35)29-28-22(34)16-7-5-6-8-17(16)26)21-27-19(33)13-18(32(21)30-14)15-9-11-31(12-10-15)24(36)37-25(2,3)4/h5-8,13,15H,9-12H2,1-4H3,(H,27,33)(H,28,34)(H,29,35).

What are the key properties of tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 512.54 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).