4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid

C87H76F3N9O16S — CID 159878269

IUPAC4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.O=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.O=S(=O)(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C33H30FN3O9.C28H24FN3O3.C26H22FN3O4S/c34-20-5-7-21(8-6-20)37-24-13-19-15-35-36-23(19)14-22(24)25(26(37)17-9-11-44-12-10-17)16-1-3-18(4-2-16)32(43)46-33-29(40)27(38)28(39)30(45-33)31(41)42;1-16-12-18(28(33)34)2-7-22(16)26-23-14-24-19(15-30-31-24)13-25(23)32(21-5-3-20(29)4-6-21)27(26)17-8-10-35-11-9-17;27-19-3-5-20(6-4-19)30-24-13-18-15-28-29-23(18)14-22(24)25(26(30)17-9-11-34-12-10-17)16-1-7-21(8-2-16)35(31,32)33/h1-8,13-15,17,27-30,33,38-40H,9-12H2,(H,35,36)(H,41,42);2-7,12-15,17H,8-11H2,1H3,(H,30,31)(H,33,34);1-8,13-15,17H,9-12H2,(H,28,29)(H,31,32,33)/t27-,28-,29+,30-,33?;;/m0../s1
InChIKeyNTERHPSXEXAHCO-DZJSSRJOSA-N
MW1592.67 g/mol
LogP14.92
Rot. Bonds14

About 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid

4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid (PubChem CID 159878269) has the molecular formula C87H76F3N9O16S and a molecular weight of 1592.67 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
PubChem CID159878269
Molecular FormulaC87H76F3N9O16S
Molecular Weight1592.67 g/mol
Exact Mass1591.51
IUPAC Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.O=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.O=S(=O)(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C33H30FN3O9.C28H24FN3O3.C26H22FN3O4S/c34-20-5-7-21(8-6-20)37-24-13-19-15-35-36-23(19)14-22(24)25(26(37)17-9-11-44-12-10-17)16-1-3-18(4-2-16)32(43)46-33-29(40)27(38)28(39)30(45-33)31(41)42;1-16-12-18(28(33)34)2-7-22(16)26-23-14-24-19(15-30-31-24)13-25(23)32(21-5-3-20(29)4-6-21)27(26)17-8-10-35-11-9-17;27-19-3-5-20(6-4-19)30-24-13-18-15-28-29-23(18)14-22(24)25(26(30)17-9-11-34-12-10-17)16-1-7-21(8-2-16)35(31,32)33/h1-8,13-15,17,27-30,33,38-40H,9-12H2,(H,35,36)(H,41,42);2-7,12-15,17H,8-11H2,1H3,(H,30,31)(H,33,34);1-8,13-15,17H,9-12H2,(H,28,29)(H,31,32,33)/t27-,28-,29+,30-,33?;;/m0../s1
InChIKeyNTERHPSXEXAHCO-DZJSSRJOSA-N
XLogP14.92
TPSA353.71 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001592.67
LogP ≤ 514.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid with MolForge

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Related Compounds

(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155285045
prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 155317918
prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 155317939
(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid
CID 157253385
(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;2-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 157406933
4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid
CID 157677005

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid (CID 159878269) is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.O=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.O=S(=O)(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid?
The InChIKey is NTERHPSXEXAHCO-DZJSSRJOSA-N. The full InChI is InChI=1S/C33H30FN3O9.C28H24FN3O3.C26H22FN3O4S/c34-20-5-7-21(8-6-20)37-24-13-19-15-35-36-23(19)14-22(24)25(26(37)17-9-11-44-12-10-17)16-1-3-18(4-2-16)32(43)46-33-29(40)27(38)28(39)30(45-33)31(41)42;1-16-12-18(28(33)34)2-7-22(16)26-23-14-24-19(15-30-31-24)13-25(23)32(21-5-3-20(29)4-6-21)27(26)17-8-10-35-11-9-17;27-19-3-5-20(6-4-19)30-24-13-18-15-28-29-23(18)14-22(24)25(26(30)17-9-11-34-12-10-17)16-1-7-21(8-2-16)35(31,32)33/h1-8,13-15,17,27-30,33,38-40H,9-12H2,(H,35,36)(H,41,42);2-7,12-15,17H,8-11H2,1H3,(H,30,31)(H,33,34);1-8,13-15,17H,9-12H2,(H,28,29)(H,31,32,33)/t27-,28-,29+,30-,33?;;/m0../s1.
What are the key properties of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid?
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid has a molecular weight of 1592.67 g/mol, XLogP of 14.92, 14 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid is sourced from PubChem (CID 159878269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).