(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

C31H28FN3O8 — CID 155284972

IUPAC(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
SMILESCC(C)c1c(-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H28FN3O8/c1-14(2)24-23(20-12-21-17(13-33-34-21)11-22(20)35(24)19-9-7-18(32)8-10-19)15-3-5-16(6-4-15)30(41)43-31-27(38)25(36)26(37)28(42-31)29(39)40/h3-14,25-28,31,36-38H,1-2H3,(H,33,34)(H,39,40)/t25-,26-,27+,28-,31?/m0/s1
InChIKeySAHMOBAJHRREGW-OLJZOCGUSA-N
MW589.58 g/mol
LogP3.49
Rot. Bonds6

About (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

(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 (PubChem CID 155284972) has the molecular formula C31H28FN3O8 and a molecular weight of 589.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155284972
Molecular FormulaC31H28FN3O8
Molecular Weight589.58 g/mol
Exact Mass589.19
IUPAC Name(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
SMILESCC(C)c1c(-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H28FN3O8/c1-14(2)24-23(20-12-21-17(13-33-34-21)11-22(20)35(24)19-9-7-18(32)8-10-19)15-3-5-16(6-4-15)30(41)43-31-27(38)25(36)26(37)28(42-31)29(39)40/h3-14,25-28,31,36-38H,1-2H3,(H,33,34)(H,39,40)/t25-,26-,27+,28-,31?/m0/s1
InChIKeySAHMOBAJHRREGW-OLJZOCGUSA-N
XLogP3.49
TPSA167.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.58
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

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
(2S,3S,4S,5R)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146486337
6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146486397
(2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146522081
prop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 146522762
6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-4-hydroxyoxane-2-carboxylic acid
CID 153564948
4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284967
(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
4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285046
4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285072
4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285077

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 155284972) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1c(-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is SAHMOBAJHRREGW-OLJZOCGUSA-N. The full InChI is InChI=1S/C31H28FN3O8/c1-14(2)24-23(20-12-21-17(13-33-34-21)11-22(20)35(24)19-9-7-18(32)8-10-19)15-3-5-16(6-4-15)30(41)43-31-27(38)25(36)26(37)28(42-31)29(39)40/h3-14,25-28,31,36-38H,1-2H3,(H,33,34)(H,39,40)/t25-,26-,27+,28-,31?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 589.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155284972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).