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

C81H61F8N9O9 — CID 157492274

IUPAC4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)c(F)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/2C27H20F3N3O3.C27H21F2N3O3/c28-20-4-2-17(11-22(20)30)33-24-10-16-13-31-32-23(16)12-19(24)25(26(33)14-5-7-36-8-6-14)18-3-1-15(27(34)35)9-21(18)29;28-18-8-15(7-16(9-18)27(34)35)25-20-12-23-17(13-31-32-23)10-24(20)33(19-1-2-21(29)22(30)11-19)26(25)14-3-5-36-6-4-14;28-21-6-5-19(12-22(21)29)32-24-11-18-14-30-31-23(18)13-20(24)25(26(32)16-7-9-35-10-8-16)15-1-3-17(4-2-15)27(33)34/h1-4,9-14H,5-8H2,(H,31,32)(H,34,35);1-2,7-14H,3-6H2,(H,31,32)(H,34,35);1-6,11-14,16H,7-10H2,(H,30,31)(H,33,34)
InChIKeyBXKOKWYZQRDJHI-UHFFFAOYSA-N
MW1456.42 g/mol
LogP18.41
Rot. Bonds12

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

4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid (PubChem CID 157492274) has the molecular formula C81H61F8N9O9 and a molecular weight of 1456.42 g/mol. Its IUPAC name is 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
PubChem CID157492274
Molecular FormulaC81H61F8N9O9
Molecular Weight1456.42 g/mol
Exact Mass1455.45
IUPAC Name4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)c(F)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/2C27H20F3N3O3.C27H21F2N3O3/c28-20-4-2-17(11-22(20)30)33-24-10-16-13-31-32-23(16)12-19(24)25(26(33)14-5-7-36-8-6-14)18-3-1-15(27(34)35)9-21(18)29;28-18-8-15(7-16(9-18)27(34)35)25-20-12-23-17(13-31-32-23)10-24(20)33(19-1-2-21(29)22(30)11-19)26(25)14-3-5-36-6-4-14;28-21-6-5-19(12-22(21)29)32-24-11-18-14-30-31-23(18)13-20(24)25(26(32)16-7-9-35-10-8-16)15-1-3-17(4-2-15)27(33)34/h1-4,9-14H,5-8H2,(H,31,32)(H,34,35);1-2,7-14H,3-6H2,(H,31,32)(H,34,35);1-6,11-14,16H,7-10H2,(H,30,31)(H,33,34)
InChIKeyBXKOKWYZQRDJHI-UHFFFAOYSA-N
XLogP18.41
TPSA240.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001456.42
LogP ≤ 518.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Related Compounds

methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate
CID 146486232
4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid
CID 146486299
[5-(3,4-Difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate
CID 146522221
4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid
CID 155020711
4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284967
methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155284980
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284999
3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285003
4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285046
4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285051
4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285063
4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285072

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid (CID 157492274) is 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid is O=C(O)c1cc(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)c(F)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid?
The InChIKey is BXKOKWYZQRDJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H20F3N3O3.C27H21F2N3O3/c28-20-4-2-17(11-22(20)30)33-24-10-16-13-31-32-23(16)12-19(24)25(26(33)14-5-7-36-8-6-14)18-3-1-15(27(34)35)9-21(18)29;28-18-8-15(7-16(9-18)27(34)35)25-20-12-23-17(13-31-32-23)10-24(20)33(19-1-2-21(29)22(30)11-19)26(25)14-3-5-36-6-4-14;28-21-6-5-19(12-22(21)29)32-24-11-18-14-30-31-23(18)13-20(24)25(26(32)16-7-9-35-10-8-16)15-1-3-17(4-2-15)27(33)34/h1-4,9-14H,5-8H2,(H,31,32)(H,34,35);1-2,7-14H,3-6H2,(H,31,32)(H,34,35);1-6,11-14,16H,7-10H2,(H,30,31)(H,33,34).
What are the key properties of 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid?
4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid has a molecular weight of 1456.42 g/mol, XLogP of 18.41, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoic acid;4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 157492274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).