tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate

C25H28ClFN6O3 — CID 58386322

About tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate (PubChem CID 58386322) has the molecular formula C25H28ClFN6O3 and a molecular weight of 514.99 g/mol. Its IUPAC name is tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate
• PubChem CID: 58386322
• Molecular Formula: C25H28ClFN6O3
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.19
• IUPAC Name: tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)C1
• InChI: InChI=1S/C25H28ClFN6O3/c1-25(2,3)36-24(35)31-13-15(14-31)23(34)29-19-12-28-33-10-8-21(30-22(19)33)32-9-4-5-20(32)17-11-16(27)6-7-18(17)26/h6-8,10-12,15,20H,4-5,9,13-14H2,1-3H3,(H,29,34)/t20-/m1/s1
• InChIKey: PRSWRPDFVXSYTF-HXUWFJFHSA-N
• XLogP: 4.67
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate (CID 58386322) is tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)C1.

What is the InChIKey of tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate?

The InChIKey is PRSWRPDFVXSYTF-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28ClFN6O3/c1-25(2,3)36-24(35)31-13-15(14-31)23(34)29-19-12-28-33-10-8-21(30-22(19)33)32-9-4-5-20(32)17-11-16(27)6-7-18(17)26/h6-8,10-12,15,20H,4-5,9,13-14H2,1-3H3,(H,29,34)/t20-/m1/s1.

What are the key properties of tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate?

tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 514.99 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 58386322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).