1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H27F7N6O5 — CID 155836435

About 1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836435) has the molecular formula C27H27F7N6O5 and a molecular weight of 648.54 g/mol. Its IUPAC name is 1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155836435
• Molecular Formula: C27H27F7N6O5
• Molecular Weight: 648.54 g/mol
• Exact Mass: 648.19
• IUPAC Name: 1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCc1ccncc1)c1nnc2n1CC1(CCN(Cc3cccc(F)c3)CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25FN6O.2C2HF3O2/c24-19-3-1-2-18(12-19)15-29-10-6-23(7-11-29)13-20-27-28-21(30(20)16-23)22(31)26-14-17-4-8-25-9-5-17;2*3-2(4,5)1(6)7/h1-5,8-9,12H,6-7,10-11,13-16H2,(H,26,31);2*(H,6,7)
• InChIKey: UMJVISOGYHQXRY-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 150.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.54
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155836435) is 1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1ccncc1)c1nnc2n1CC1(CCN(Cc3cccc(F)c3)CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UMJVISOGYHQXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O.2C2HF3O2/c24-19-3-1-2-18(12-19)15-29-10-6-23(7-11-29)13-20-27-28-21(30(20)16-23)22(31)26-14-17-4-8-25-9-5-17;2*3-2(4,5)1(6)7/h1-5,8-9,12H,6-7,10-11,13-16H2,(H,26,31);2*(H,6,7).

What are the key properties of 1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 648.54 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).