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

C26H33FN6O4 — CID 147781717

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

tert-butyl 5-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pentanoate (PubChem CID 147781717) has the molecular formula C26H33FN6O4 and a molecular weight of 512.59 g/mol. Its IUPAC name is tert-butyl 5-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pentanoate
• PubChem CID: 147781717
• Molecular Formula: C26H33FN6O4
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.25
• IUPAC Name: tert-butyl 5-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pentanoate
• SMILES: COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCCC(=O)OC(C)(C)C)c2n1
• InChI: InChI=1S/C26H33FN6O4/c1-26(2,3)37-22(34)9-5-6-11-28-24(35)19-16-30-33-13-10-21(31-23(19)33)32-12-7-8-20(32)18-14-17(27)15-29-25(18)36-4/h10,13-16,20H,5-9,11-12H2,1-4H3,(H,28,35)/t20-/m1/s1
• InChIKey: HHXOLZPCDMHCER-HXUWFJFHSA-N
• XLogP: 3.86
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
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 5-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pentanoate?

The IUPAC name of tert-butyl 5-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pentanoate (CID 147781717) is tert-butyl 5-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pentanoate.

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

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

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

The InChIKey is HHXOLZPCDMHCER-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33FN6O4/c1-26(2,3)37-22(34)9-5-6-11-28-24(35)19-16-30-33-13-10-21(31-23(19)33)32-12-7-8-20(32)18-14-17(27)15-29-25(18)36-4/h10,13-16,20H,5-9,11-12H2,1-4H3,(H,28,35)/t20-/m1/s1.

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

tert-butyl 5-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pentanoate has a molecular weight of 512.59 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 147781717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).