trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid

C26H26F3N3O3 — CID 166782498

About trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid

trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid (PubChem CID 166782498) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid
• PubChem CID: 166782498
• Molecular Formula: C26H26F3N3O3
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.19
• IUPAC Name: trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid
• SMILES: COCC(C)(C)c1c([C@@H]2CC[C@@](F)(C(=O)O)C2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C26H26F3N3O3/c1-25(2,13-35-3)23-19(14-8-9-26(29,11-14)24(33)34)20-18(10-15-12-30-31-22(15)21(20)28)32(23)17-6-4-16(27)5-7-17/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H,30,31)(H,33,34)/t14-,26+/m1/s1
• InChIKey: TZAZHQPSBCRDSX-PTFIGZPYSA-N
• XLogP: 5.77
• TPSA: 80.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid?

The IUPAC name of trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid (CID 166782498) is trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid is COCC(C)(C)c1c([C@@H]2CC[C@@](F)(C(=O)O)C2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)cc1.

What is the InChIKey of trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid?

The InChIKey is TZAZHQPSBCRDSX-PTFIGZPYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-25(2,13-35-3)23-19(14-8-9-26(29,11-14)24(33)34)20-18(10-15-12-30-31-22(15)21(20)28)32(23)17-6-4-16(27)5-7-17/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H,30,31)(H,33,34)/t14-,26+/m1/s1.

What are the key properties of trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid?

trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid has a molecular weight of 485.51 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-1-fluoro-3-[8-fluoro-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 166782498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).