2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid

C81H69F4N9O9 — CID 159639018

IUPAC2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(C(=O)O)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1.CC(C)c1c(-c2ccc(C(=O)O)cc2OC2COC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)c1c(-c2cccc(C(=O)O)c2F)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C28H24FN3O4.C28H26FN3O3.C25H19F2N3O2/c1-15(2)27-26(21-8-3-16(28(33)34)10-25(21)36-20-13-35-14-20)22-11-23-17(12-30-31-23)9-24(22)32(27)19-6-4-18(29)5-7-19;1-15(2)27-26(17-9-18(28(33)34)11-22(10-17)35-16(3)4)23-13-24-19(14-30-31-24)12-25(23)32(27)21-7-5-20(29)6-8-21;1-13(2)24-22(17-4-3-5-18(23(17)27)25(31)32)19-11-20-14(12-28-29-20)10-21(19)30(24)16-8-6-15(26)7-9-16/h3-12,15,20H,13-14H2,1-2H3,(H,30,31)(H,33,34);5-16H,1-4H3,(H,30,31)(H,33,34);3-13H,1-2H3,(H,28,29)(H,31,32)
InChIKeyMQCNJQDQQSFUOF-UHFFFAOYSA-N
MW1388.49 g/mol
LogP19.11
Rot. Bonds16

About 2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid

2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid (PubChem CID 159639018) has the molecular formula C81H69F4N9O9 and a molecular weight of 1388.49 g/mol. Its IUPAC name is 2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid
PubChem CID159639018
Molecular FormulaC81H69F4N9O9
Molecular Weight1388.49 g/mol
Exact Mass1387.52
IUPAC Name2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(C(=O)O)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1.CC(C)c1c(-c2ccc(C(=O)O)cc2OC2COC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)c1c(-c2cccc(C(=O)O)c2F)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C28H24FN3O4.C28H26FN3O3.C25H19F2N3O2/c1-15(2)27-26(21-8-3-16(28(33)34)10-25(21)36-20-13-35-14-20)22-11-23-17(12-30-31-23)9-24(22)32(27)19-6-4-18(29)5-7-19;1-15(2)27-26(17-9-18(28(33)34)11-22(10-17)35-16(3)4)23-13-24-19(14-30-31-24)12-25(23)32(27)21-7-5-20(29)6-8-21;1-13(2)24-22(17-4-3-5-18(23(17)27)25(31)32)19-11-20-14(12-28-29-20)10-21(19)30(24)16-8-6-15(26)7-9-16/h3-12,15,20H,13-14H2,1-2H3,(H,30,31)(H,33,34);5-16H,1-4H3,(H,30,31)(H,33,34);3-13H,1-2H3,(H,28,29)(H,31,32)
InChIKeyMQCNJQDQQSFUOF-UHFFFAOYSA-N
XLogP19.11
TPSA240.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001388.49
LogP ≤ 519.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
CID 155285025
Methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate
CID 155285070
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid
CID 155285185
5-Fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid
CID 155317802
4-[5-(3-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
CID 155317941
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid
CID 155318006
3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid
CID 155318023
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid
CID 155318078
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
CID 155318226
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid
CID 155318236
2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
CID 155318330
3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;1-tert-butyl-3-(cyclobutylmethoxy)pyrazole;1-tert-butyl-3-(cyclopropylmethoxy)pyrazole;1-tert-butyl-3-cyclopropylpyrazole;N,N-dimethyl-2-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;2-methoxy-3-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;3-propan-2-ylbenzoic acid;propan-2-ylcyclopropane;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 158207141

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid?
The IUPAC name of 2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid (CID 159639018) is 2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid.
What is the SMILES notation for 2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid?
The canonical SMILES for 2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid is CC(C)Oc1cc(C(=O)O)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1.CC(C)c1c(-c2ccc(C(=O)O)cc2OC2COC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)c1c(-c2cccc(C(=O)O)c2F)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid?
The InChIKey is MQCNJQDQQSFUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O4.C28H26FN3O3.C25H19F2N3O2/c1-15(2)27-26(21-8-3-16(28(33)34)10-25(21)36-20-13-35-14-20)22-11-23-17(12-30-31-23)9-24(22)32(27)19-6-4-18(29)5-7-19;1-15(2)27-26(17-9-18(28(33)34)11-22(10-17)35-16(3)4)23-13-24-19(14-30-31-24)12-25(23)32(27)21-7-5-20(29)6-8-21;1-13(2)24-22(17-4-3-5-18(23(17)27)25(31)32)19-11-20-14(12-28-29-20)10-21(19)30(24)16-8-6-15(26)7-9-16/h3-12,15,20H,13-14H2,1-2H3,(H,30,31)(H,33,34);5-16H,1-4H3,(H,30,31)(H,33,34);3-13H,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid?
2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid has a molecular weight of 1388.49 g/mol, XLogP of 19.11, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid is sourced from PubChem (CID 159639018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).