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

C26H25F4N3O3 — CID 168754619

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

trans-(1S,3R)-3-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclopentane-1-carboxylic acid (PubChem CID 168754619) has the molecular formula C26H25F4N3O3 and a molecular weight of 503.50 g/mol. Its IUPAC name is trans-(1S,3R)-3-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3R)-3-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclopentane-1-carboxylic acid
• PubChem CID: 168754619
• Molecular Formula: C26H25F4N3O3
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.18
• IUPAC Name: trans-(1S,3R)-3-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclopentane-1-carboxylic acid
• SMILES: COCC(C)(C)c1c([C@@H]2CC[C@@](F)(C(=O)O)C2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
• InChI: InChI=1S/C26H25F4N3O3/c1-25(2,12-36-3)23-19(13-6-7-26(30,10-13)24(34)35)20-18(8-14-11-31-32-22(14)21(20)29)33(23)15-4-5-16(27)17(28)9-15/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3,(H,31,32)(H,34,35)/t13-,26+/m1/s1
• InChIKey: AERIJSQSIBHWIH-SRGMZFCMSA-N
• XLogP: 5.91
• TPSA: 80.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of trans-(1S,3R)-3-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclopentane-1-carboxylic acid (CID 168754619) is trans-(1S,3R)-3-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclopentane-1-carboxylic acid.

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

The canonical SMILES for trans-(1S,3R)-3-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclopentane-1-carboxylic acid is COCC(C)(C)c1c([C@@H]2CC[C@@](F)(C(=O)O)C2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.

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

The InChIKey is AERIJSQSIBHWIH-SRGMZFCMSA-N. The full InChI is InChI=1S/C26H25F4N3O3/c1-25(2,12-36-3)23-19(13-6-7-26(30,10-13)24(34)35)20-18(8-14-11-31-32-22(14)21(20)29)33(23)15-4-5-16(27)17(28)9-15/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3,(H,31,32)(H,34,35)/t13-,26+/m1/s1.

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

trans-(1S,3R)-3-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclopentane-1-carboxylic acid has a molecular weight of 503.50 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-3-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclopentane-1-carboxylic acid is sourced from PubChem (CID 168754619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).