4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C27H22F3N3O4 — CID 171577809

About 4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 171577809) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is 4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• PubChem CID: 171577809
• Molecular Formula: C27H22F3N3O4
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.16
• IUPAC Name: 4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
• SMILES: CC[C@](O)(COC)c1c(-c2ccc(C(=O)O)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
• InChI: InChI=1S/C27H22F3N3O4/c1-3-27(36,13-37-2)25-21(14-4-6-15(7-5-14)26(34)35)22-20(10-16-12-31-32-24(16)23(22)30)33(25)17-8-9-18(28)19(29)11-17/h4-12,36H,3,13H2,1-2H3,(H,31,32)(H,34,35)/t27-/m0/s1
• InChIKey: ARJWDQNSCQUNAN-MHZLTWQESA-N
• XLogP: 5.53
• TPSA: 100.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

The IUPAC name of 4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 171577809) is 4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

What is the SMILES notation for 4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

The canonical SMILES for 4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC[C@](O)(COC)c1c(-c2ccc(C(=O)O)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.

What is the InChIKey of 4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

The InChIKey is ARJWDQNSCQUNAN-MHZLTWQESA-N. The full InChI is InChI=1S/C27H22F3N3O4/c1-3-27(36,13-37-2)25-21(14-4-6-15(7-5-14)26(34)35)22-20(10-16-12-31-32-24(16)23(22)30)33(25)17-8-9-18(28)19(29)11-17/h4-12,36H,3,13H2,1-2H3,(H,31,32)(H,34,35)/t27-/m0/s1.

What are the key properties of 4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?

4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 509.48 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,4-difluorophenyl)-8-fluoro-6-[(2R)-2-hydroxy-1-methoxybutan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 171577809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).