1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C27H24F4N4O3 — CID 117073639

About 1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117073639) has the molecular formula C27H24F4N4O3 and a molecular weight of 528.51 g/mol. Its IUPAC name is 1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117073639
• Molecular Formula: C27H24F4N4O3
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.18
• IUPAC Name: 1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc2[nH]ncc2c1)C1CN(Cc2ccccc2)CC1c1ccccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H23FN4O.C2HF3O2/c26-23-9-5-4-8-20(23)21-15-30(14-17-6-2-1-3-7-17)16-22(21)25(31)28-19-10-11-24-18(12-19)13-27-29-24;3-2(4,5)1(6)7/h1-13,21-22H,14-16H2,(H,27,29)(H,28,31);(H,6,7)
• InChIKey: NBMGWWBFYDYZOS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117073639) is 1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2[nH]ncc2c1)C1CN(Cc2ccccc2)CC1c1ccccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is NBMGWWBFYDYZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O.C2HF3O2/c26-23-9-5-4-8-20(23)21-15-30(14-17-6-2-1-3-7-17)16-22(21)25(31)28-19-10-11-24-18(12-19)13-27-29-24;3-2(4,5)1(6)7/h1-13,21-22H,14-16H2,(H,27,29)(H,28,31);(H,6,7).

What are the key properties of 1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 528.51 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).