tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate

C26H30FN5O3 — CID 164860029

About tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate

tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate (PubChem CID 164860029) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
• PubChem CID: 164860029
• Molecular Formula: C26H30FN5O3
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.23
• IUPAC Name: tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CCn3nc(-c4cnc(N)c(OCc5ccccc5F)c4)cc32)C1
• InChI: InChI=1S/C26H30FN5O3/c1-25(2,3)35-24(33)31-10-8-26(16-31)9-11-32-22(26)13-20(30-32)18-12-21(23(28)29-14-18)34-15-17-6-4-5-7-19(17)27/h4-7,12-14H,8-11,15-16H2,1-3H3,(H2,28,29)
• InChIKey: OZJUTOQPGOUCQJ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?

The IUPAC name of tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate (CID 164860029) is tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCn3nc(-c4cnc(N)c(OCc5ccccc5F)c4)cc32)C1.

What is the InChIKey of tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?

The InChIKey is OZJUTOQPGOUCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-25(2,3)35-24(33)31-10-8-26(16-31)9-11-32-22(26)13-20(30-32)18-12-21(23(28)29-14-18)34-15-17-6-4-5-7-19(17)27/h4-7,12-14H,8-11,15-16H2,1-3H3,(H2,28,29).

What are the key properties of tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate?

tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-amino-5-[(2-fluorophenyl)methoxy]-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 164860029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).