4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C27H22F3N3O3 — CID 155285063

IUPAC4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(COC(F)F)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H22F3N3O3/c1-27(2,14-36-26(29)30)24-23(15-3-5-16(6-4-15)25(34)35)20-12-21-17(13-31-32-21)11-22(20)33(24)19-9-7-18(28)8-10-19/h3-13,26H,14H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyPUMPRAULSNMATC-UHFFFAOYSA-N
MW493.49 g/mol
LogP6.53
Rot. Bonds7

About 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285063) has the molecular formula C27H22F3N3O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285063
Molecular FormulaC27H22F3N3O3
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Name4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(COC(F)F)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H22F3N3O3/c1-27(2,14-36-26(29)30)24-23(15-3-5-16(6-4-15)25(34)35)20-12-21-17(13-31-32-21)11-22(20)33(24)19-9-7-18(28)8-10-19/h3-13,26H,14H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyPUMPRAULSNMATC-UHFFFAOYSA-N
XLogP6.53
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-butylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 145974412
3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 70695124
3-Fluoro-5-[[6-(1-methylindol-6-yl)indazol-1-yl]methyl]benzoic acid
CID 145999003
3-Fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000084
3-Fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 155525776
4-[N-(3-(4-Pyridyl)-1H-Indazol-5-Yl)Carbamoyl]Benzoic Acid
CID 22479866
3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid
CID 73295204
3-(hydroxymethyl)-N-methyl-N-(2-methylpropyl)-2-(4-phenyl-1H-pyrazol-5-yl)-1H-indole-6-carboxamide
CID 136016420
3-fluoro-5-[[6-(2-methyl-1H-indazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000638
1-(4-Carbamoyl-2-methylphenyl)-2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]indole-6-carboxylic acid
CID 177935074
Methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-2-hydroxypropyl]indole-6-carboxylate
CID 57943466
Methyl 1-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indole-6-carboxylate
CID 57943739

Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285063) is 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)(COC(F)F)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is PUMPRAULSNMATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3/c1-27(2,14-36-26(29)30)24-23(15-3-5-16(6-4-15)25(34)35)20-12-21-17(13-31-32-21)11-22(20)33(24)19-9-7-18(28)8-10-19/h3-13,26H,14H2,1-2H3,(H,31,32)(H,34,35).
What are the key properties of 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 493.49 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).