2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

C26H29ClN6O2 — CID 164858933

About 2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 164858933) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

• Compound Name: 2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
• PubChem CID: 164858933
• Molecular Formula: C26H29ClN6O2
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.20
• IUPAC Name: 2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
• SMILES: Nc1ncc(-c2cc3n(n2)CCC32CCN(C(=O)NC3CCC3)C2)cc1OCc1ccccc1Cl
• InChI: InChI=1S/C26H29ClN6O2/c27-20-7-2-1-4-17(20)15-35-22-12-18(14-29-24(22)28)21-13-23-26(9-11-33(23)31-21)8-10-32(16-26)25(34)30-19-5-3-6-19/h1-2,4,7,12-14,19H,3,5-6,8-11,15-16H2,(H2,28,29)(H,30,34)
• InChIKey: MBBIWUXPXMCKGQ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The IUPAC name of 2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (CID 164858933) is 2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

What is the SMILES notation for 2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The canonical SMILES for 2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is Nc1ncc(-c2cc3n(n2)CCC32CCN(C(=O)NC3CCC3)C2)cc1OCc1ccccc1Cl.

What is the InChIKey of 2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The InChIKey is MBBIWUXPXMCKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c27-20-7-2-1-4-17(20)15-35-22-12-18(14-29-24(22)28)21-13-23-26(9-11-33(23)31-21)8-10-32(16-26)25(34)30-19-5-3-6-19/h1-2,4,7,12-14,19H,3,5-6,8-11,15-16H2,(H2,28,29)(H,30,34).

What are the key properties of 2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 493.01 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[(2-chlorophenyl)methoxy]-3-pyridinyl]-N-cyclobutylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 164858933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).