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

C81H62F7N9O9 — CID 158535290

IUPAC2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c(F)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c(F)c1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1F
InChIInChI=1S/C27H20F3N3O3.2C27H21F2N3O3/c28-16-1-3-17(4-2-16)33-22-11-15-13-31-32-21(15)12-20(22)23(26(33)14-7-9-36-10-8-14)18-5-6-19(27(34)35)25(30)24(18)29;28-18-2-4-19(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)20-6-1-16(27(33)34)11-22(20)29;28-18-2-4-19(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)16-1-6-20(27(33)34)22(29)11-16/h1-6,11-14H,7-10H2,(H,31,32)(H,34,35);2*1-6,11-15H,7-10H2,(H,30,31)(H,33,34)
InChIKeyHNWGFIDCHZKJCD-UHFFFAOYSA-N
MW1438.43 g/mol
LogP18.27
Rot. Bonds12

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

2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 158535290) has the molecular formula C81H62F7N9O9 and a molecular weight of 1438.43 g/mol. Its IUPAC name is 2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID158535290
Molecular FormulaC81H62F7N9O9
Molecular Weight1438.43 g/mol
Exact Mass1437.46
IUPAC Name2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c(F)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c(F)c1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1F
InChIInChI=1S/C27H20F3N3O3.2C27H21F2N3O3/c28-16-1-3-17(4-2-16)33-22-11-15-13-31-32-21(15)12-20(22)23(26(33)14-7-9-36-10-8-14)18-5-6-19(27(34)35)25(30)24(18)29;28-18-2-4-19(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)20-6-1-16(27(33)34)11-22(20)29;28-18-2-4-19(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)16-1-6-20(27(33)34)22(29)11-16/h1-6,11-14H,7-10H2,(H,31,32)(H,34,35);2*1-6,11-15H,7-10H2,(H,30,31)(H,33,34)
InChIKeyHNWGFIDCHZKJCD-UHFFFAOYSA-N
XLogP18.27
TPSA240.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001438.43
LogP ≤ 518.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Related Compounds

4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
CID 155318119
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid
CID 155285168
4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285144
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one
CID 155318059
[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfinylazetidin-1-yl)methanone
CID 155383951
4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid
CID 155285204
3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 166780301
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444
4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 160972460
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclobutane-1-carboxylic acid
CID 168755013
5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
CID 155318082
CID 155734743
CID 155734743

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 158535290) is 2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c(F)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c(F)c1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1F.
What is the InChIKey of 2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is HNWGFIDCHZKJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O3.2C27H21F2N3O3/c28-16-1-3-17(4-2-16)33-22-11-15-13-31-32-21(15)12-20(22)23(26(33)14-7-9-36-10-8-14)18-5-6-19(27(34)35)25(30)24(18)29;28-18-2-4-19(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)20-6-1-16(27(33)34)11-22(20)29;28-18-2-4-19(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)16-1-6-20(27(33)34)22(29)11-16/h1-6,11-14H,7-10H2,(H,31,32)(H,34,35);2*1-6,11-15H,7-10H2,(H,30,31)(H,33,34).
What are the key properties of 2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 1438.43 g/mol, XLogP of 18.27, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 158535290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).