4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C28H25F2N3O4 — CID 171577741

IUPAC4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILES[2H]C([2H])([2H])OC[C@@](O)(c1c(-c2ccc(C(=O)O)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(C)c1)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C28H25F2N3O4/c1-4-28(36,14-37-3)26-22(16-5-7-17(8-6-16)27(34)35)23-21(12-18-13-31-32-25(18)24(23)30)33(26)19-9-10-20(29)15(2)11-19/h5-13,36H,4,14H2,1-3H3,(H,31,32)(H,34,35)/t28-/m1/s1/i1D3,3D3,4D2
InChIKeyOATWRUZDFPIBHF-QDMUWFNPSA-N
MW513.57 g/mol
LogP5.70
Rot. Bonds9

About 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 171577741) has the molecular formula C28H25F2N3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID171577741
Molecular FormulaC28H25F2N3O4
Molecular Weight513.57 g/mol
Exact Mass513.23
IUPAC Name4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILES[2H]C([2H])([2H])OC[C@@](O)(c1c(-c2ccc(C(=O)O)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(C)c1)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C28H25F2N3O4/c1-4-28(36,14-37-3)26-22(16-5-7-17(8-6-16)27(34)35)23-21(12-18-13-31-32-25(18)24(23)30)33(26)19-9-10-20(29)15(2)11-19/h5-13,36H,4,14H2,1-3H3,(H,31,32)(H,34,35)/t28-/m1/s1/i1D3,3D3,4D2
InChIKeyOATWRUZDFPIBHF-QDMUWFNPSA-N
XLogP5.70
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid with MolForge

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Related Compounds

4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 174232976
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
4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 174232973
4-[5-(3,4-difluorophenyl)-6-[(3S)-1,3-dihydroxypentan-3-yl]-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 174232956
4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878338
methyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 171072416
4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878697
4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 171577755
4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156878305
4-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid
CID 168754507
4-[6-fluoro-1-(3-fluoro-4-methylphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878475
1-fluoro-4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 166782349

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 171577741) is 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is [2H]C([2H])([2H])OC[C@@](O)(c1c(-c2ccc(C(=O)O)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(C)c1)C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is OATWRUZDFPIBHF-QDMUWFNPSA-N. The full InChI is InChI=1S/C28H25F2N3O4/c1-4-28(36,14-37-3)26-22(16-5-7-17(8-6-16)27(34)35)23-21(12-18-13-31-32-25(18)24(23)30)33(26)19-9-10-20(29)15(2)11-19/h5-13,36H,4,14H2,1-3H3,(H,31,32)(H,34,35)/t28-/m1/s1/i1D3,3D3,4D2.
What are the key properties of 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 513.57 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-[(2S)-3,3,4,4,4-pentadeuterio-2-hydroxy-1-(trideuteriomethoxy)butan-2-yl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 171577741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).