(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

C93H86F3N11O21 — CID 157406933

IUPAC(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
SMILESCC(C)(C(=O)O)n1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cn1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn(C5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)nc4cc23)cc1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4cc23)cc1
InChIInChI=1S/2C33H30FN3O9.C27H26FN5O3/c34-20-5-7-21(8-6-20)37-24-13-19-15-36(31-29(40)27(38)28(39)30(46-31)33(43)44)35-23(19)14-22(24)25(26(37)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42;34-20-5-7-21(8-6-20)36-24-13-19-15-35-37(31-29(40)27(38)28(39)30(46-31)33(43)44)23(19)14-22(24)25(26(36)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42;1-27(2,26(34)35)32-15-18(14-30-32)24-21-12-22-17(13-29-31-22)11-23(21)33(20-5-3-19(28)4-6-20)25(24)16-7-9-36-10-8-16/h2*1-8,13-15,17,27-31,38-40H,9-12H2,(H,41,42)(H,43,44);3-6,11-16H,7-10H2,1-2H3,(H,29,31)(H,34,35)/t2*27-,28-,29+,30-,31?;/m00./s1
InChIKeyBNVDCYBJXGZARU-HZLINCFXSA-N
MW1750.76 g/mol
LogP12.11
Rot. Bonds17

About (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

(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 (PubChem CID 157406933) has the molecular formula C93H86F3N11O21 and a molecular weight of 1750.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157406933
Molecular FormulaC93H86F3N11O21
Molecular Weight1750.76 g/mol
Exact Mass1749.60
IUPAC Name(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
SMILESCC(C)(C(=O)O)n1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cn1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn(C5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)nc4cc23)cc1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4cc23)cc1
InChIInChI=1S/2C33H30FN3O9.C27H26FN5O3/c34-20-5-7-21(8-6-20)37-24-13-19-15-36(31-29(40)27(38)28(39)30(46-31)33(43)44)35-23(19)14-22(24)25(26(37)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42;34-20-5-7-21(8-6-20)36-24-13-19-15-35-37(31-29(40)27(38)28(39)30(46-31)33(43)44)23(19)14-22(24)25(26(36)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42;1-27(2,26(34)35)32-15-18(14-30-32)24-21-12-22-17(13-29-31-22)11-23(21)33(20-5-3-19(28)4-6-20)25(24)16-7-9-36-10-8-16/h2*1-8,13-15,17,27-31,38-40H,9-12H2,(H,41,42)(H,43,44);3-6,11-16H,7-10H2,1-2H3,(H,29,31)(H,34,35)/t2*27-,28-,29+,30-,31?;/m00./s1
InChIKeyBNVDCYBJXGZARU-HZLINCFXSA-N
XLogP12.11
TPSA450.96 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001750.76
LogP ≤ 512.11
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C(=O)O)n1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cn1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn(C5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)nc4cc23)cc1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4cc23)cc1.
What is the InChIKey of (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?
The InChIKey is BNVDCYBJXGZARU-HZLINCFXSA-N. The full InChI is InChI=1S/2C33H30FN3O9.C27H26FN5O3/c34-20-5-7-21(8-6-20)37-24-13-19-15-36(31-29(40)27(38)28(39)30(46-31)33(43)44)35-23(19)14-22(24)25(26(37)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42;34-20-5-7-21(8-6-20)36-24-13-19-15-35-37(31-29(40)27(38)28(39)30(46-31)33(43)44)23(19)14-22(24)25(26(36)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42;1-27(2,26(34)35)32-15-18(14-30-32)24-21-12-22-17(13-29-31-22)11-23(21)33(20-5-3-19(28)4-6-20)25(24)16-7-9-36-10-8-16/h2*1-8,13-15,17,27-31,38-40H,9-12H2,(H,41,42)(H,43,44);3-6,11-16H,7-10H2,1-2H3,(H,29,31)(H,34,35)/t2*27-,28-,29+,30-,31?;/m00./s1.
What are the key properties of (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?
(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 has a molecular weight of 1750.76 g/mol, XLogP of 12.11, 17 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157406933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).