tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate

C25H32FN7O4 — CID 66848072

About tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate

tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate (PubChem CID 66848072) has the molecular formula C25H32FN7O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate
• PubChem CID: 66848072
• Molecular Formula: C25H32FN7O4
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.25
• IUPAC Name: tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate
• SMILES: COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCNC(=O)OC(C)(C)C)c2n1
• InChI: InChI=1S/C25H32FN7O4/c1-25(2,3)37-24(35)28-10-6-9-27-22(34)18-15-30-33-12-8-20(31-21(18)33)32-11-5-7-19(32)17-13-16(26)14-29-23(17)36-4/h8,12-15,19H,5-7,9-11H2,1-4H3,(H,27,34)(H,28,35)/t19-/m1/s1
• InChIKey: CPLYGSUKEOEHTJ-LJQANCHMSA-N
• XLogP: 3.26
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate (CID 66848072) is tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate is COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCNC(=O)OC(C)(C)C)c2n1.

What is the InChIKey of tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate?

The InChIKey is CPLYGSUKEOEHTJ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32FN7O4/c1-25(2,3)37-24(35)28-10-6-9-27-22(34)18-15-30-33-12-8-20(31-21(18)33)32-11-5-7-19(32)17-13-16(26)14-29-23(17)36-4/h8,12-15,19H,5-7,9-11H2,1-4H3,(H,27,34)(H,28,35)/t19-/m1/s1.

What are the key properties of tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate?

tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate has a molecular weight of 513.57 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 66848072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).