2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid

C81H65F5N10O9 — CID 157201183

IUPAC2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cnc1C(=O)O.O=C(O)c1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4c(F)c23)cc1
InChIInChI=1S/2C27H21F2N3O3.C27H23FN4O3/c28-18-2-4-19(5-3-18)32-24-12-17-14-30-31-23(17)13-21(24)25(26(32)15-7-9-35-10-8-15)16-1-6-22(29)20(11-16)27(33)34;28-19-5-7-20(8-6-19)32-21-13-18-14-30-31-25(18)24(29)23(21)22(26(32)16-9-11-35-12-10-16)15-1-3-17(4-2-15)27(33)34;1-15-10-18(13-29-25(15)27(33)34)24-21-12-22-17(14-30-31-22)11-23(21)32(20-4-2-19(28)3-5-20)26(24)16-6-8-35-9-7-16/h1-6,11-15H,7-10H2,(H,30,31)(H,33,34);1-8,13-14,16H,9-12H2,(H,30,31)(H,33,34);2-5,10-14,16H,6-9H2,1H3,(H,30,31)(H,33,34)
InChIKeyAQUXBKZFAUXKDV-UHFFFAOYSA-N
MW1417.46 g/mol
LogP17.70
Rot. Bonds12

About 2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid

2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid (PubChem CID 157201183) has the molecular formula C81H65F5N10O9 and a molecular weight of 1417.46 g/mol. Its IUPAC name is 2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
PubChem CID157201183
Molecular FormulaC81H65F5N10O9
Molecular Weight1417.46 g/mol
Exact Mass1416.49
IUPAC Name2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cnc1C(=O)O.O=C(O)c1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4c(F)c23)cc1
InChIInChI=1S/2C27H21F2N3O3.C27H23FN4O3/c28-18-2-4-19(5-3-18)32-24-12-17-14-30-31-23(17)13-21(24)25(26(32)15-7-9-35-10-8-15)16-1-6-22(29)20(11-16)27(33)34;28-19-5-7-20(8-6-19)32-21-13-18-14-30-31-25(18)24(29)23(21)22(26(32)16-9-11-35-12-10-16)15-1-3-17(4-2-15)27(33)34;1-15-10-18(13-29-25(15)27(33)34)24-21-12-22-17(14-30-31-22)11-23(21)32(20-4-2-19(28)3-5-20)26(24)16-6-8-35-9-7-16/h1-6,11-15H,7-10H2,(H,30,31)(H,33,34);1-8,13-14,16H,9-12H2,(H,30,31)(H,33,34);2-5,10-14,16H,6-9H2,1H3,(H,30,31)(H,33,34)
InChIKeyAQUXBKZFAUXKDV-UHFFFAOYSA-N
XLogP17.70
TPSA253.31 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001417.46
LogP ≤ 517.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid with MolForge

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Related Compounds

4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285072
4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285077
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
CID 155285126
A1AT modulator 2
CID 155285167
5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
CID 155285226
3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155317852
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155317853
3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
CID 155317854
4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid
CID 155317868
5-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluorobenzoic acid
CID 155317869
5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
CID 155317947
5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
CID 155317954

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid (CID 157201183) is 2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid is Cc1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cnc1C(=O)O.O=C(O)c1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4c(F)c23)cc1.
What is the InChIKey of 2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid?
The InChIKey is AQUXBKZFAUXKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H21F2N3O3.C27H23FN4O3/c28-18-2-4-19(5-3-18)32-24-12-17-14-30-31-23(17)13-21(24)25(26(32)15-7-9-35-10-8-15)16-1-6-22(29)20(11-16)27(33)34;28-19-5-7-20(8-6-19)32-21-13-18-14-30-31-25(18)24(29)23(21)22(26(32)16-9-11-35-12-10-16)15-1-3-17(4-2-15)27(33)34;1-15-10-18(13-29-25(15)27(33)34)24-21-12-22-17(14-30-31-22)11-23(21)32(20-4-2-19(28)3-5-20)26(24)16-6-8-35-9-7-16/h1-6,11-15H,7-10H2,(H,30,31)(H,33,34);1-8,13-14,16H,9-12H2,(H,30,31)(H,33,34);2-5,10-14,16H,6-9H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid?
2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid has a molecular weight of 1417.46 g/mol, XLogP of 17.70, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 157201183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).