2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid

C26H21F2N3O3 — CID 155318330

IUPAC2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
SMILESCOc1c(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc(C(=O)O)c1F
InChIInChI=1S/C26H21F2N3O3/c1-13(2)24-22(17-8-9-18(26(32)33)23(28)25(17)34-3)19-11-20-14(12-29-30-20)10-21(19)31(24)16-6-4-15(27)5-7-16/h4-13H,1-3H3,(H,29,30)(H,32,33)
InChIKeyIJZZRGWBLPPUJD-UHFFFAOYSA-N
MW461.47 g/mol
LogP6.28
Rot. Bonds5

About 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid

2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid (PubChem CID 155318330) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
PubChem CID155318330
Molecular FormulaC26H21F2N3O3
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
SMILESCOc1c(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc(C(=O)O)c1F
InChIInChI=1S/C26H21F2N3O3/c1-13(2)24-22(17-8-9-18(26(32)33)23(28)25(17)34-3)19-11-20-14(12-29-30-20)10-21(19)31(24)16-6-4-15(27)5-7-16/h4-13H,1-3H3,(H,29,30)(H,32,33)
InChIKeyIJZZRGWBLPPUJD-UHFFFAOYSA-N
XLogP6.28
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid?
The IUPAC name of 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid (CID 155318330) is 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid?
The canonical SMILES for 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid is COc1c(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid?
The InChIKey is IJZZRGWBLPPUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3/c1-13(2)24-22(17-8-9-18(26(32)33)23(28)25(17)34-3)19-11-20-14(12-29-30-20)10-21(19)31(24)16-6-4-15(27)5-7-16/h4-13H,1-3H3,(H,29,30)(H,32,33).
What are the key properties of 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid?
2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid has a molecular weight of 461.47 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid is sourced from PubChem (CID 155318330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).