(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

C33H30FN3O9 — CID 155285045

IUPAC(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
SMILESO=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
InChIInChI=1S/C33H30FN3O9/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/h1-8,13-15,17,27-30,33,38-40H,9-12H2,(H,35,36)(H,41,42)/t27-,28-,29+,30-,33?/m0/s1
InChIKeyXPUJCCIIPZMZBZ-FAELXZLPSA-N
MW631.61 g/mol
LogP3.26
Rot. Bonds6

About (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

(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 (PubChem CID 155285045) has the molecular formula C33H30FN3O9 and a molecular weight of 631.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155285045
Molecular FormulaC33H30FN3O9
Molecular Weight631.61 g/mol
Exact Mass631.20
IUPAC Name(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
SMILESO=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
InChIInChI=1S/C33H30FN3O9/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/h1-8,13-15,17,27-30,33,38-40H,9-12H2,(H,35,36)(H,41,42)/t27-,28-,29+,30-,33?/m0/s1
InChIKeyXPUJCCIIPZMZBZ-FAELXZLPSA-N
XLogP3.26
TPSA176.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.61
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is 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.
What is the InChIKey of (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?
The InChIKey is XPUJCCIIPZMZBZ-FAELXZLPSA-N. The full InChI is InChI=1S/C33H30FN3O9/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/h1-8,13-15,17,27-30,33,38-40H,9-12H2,(H,35,36)(H,41,42)/t27-,28-,29+,30-,33?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 631.61 g/mol, XLogP of 3.26, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155285045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).