(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

C27H28FN3O8 — CID 146486337

IUPAC(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
SMILESCC(C)c1c(CCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H28FN3O8/c1-12(2)21-16(7-8-20(32)38-27-24(35)22(33)23(34)25(39-27)26(36)37)17-10-18-13(11-29-30-18)9-19(17)31(21)15-5-3-14(28)4-6-15/h3-6,9-12,22-25,27,33-35H,7-8H2,1-2H3,(H,29,30)(H,36,37)/t22-,23-,24+,25-,27?/m0/s1
InChIKeyQUYVLDAAUKZWRL-XOEMIVIESA-N
MW541.53 g/mol
LogP2.14
Rot. Bonds7

About (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

(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 (PubChem CID 146486337) has the molecular formula C27H28FN3O8 and a molecular weight of 541.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146486337
Molecular FormulaC27H28FN3O8
Molecular Weight541.53 g/mol
Exact Mass541.19
IUPAC Name(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
SMILESCC(C)c1c(CCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H28FN3O8/c1-12(2)21-16(7-8-20(32)38-27-24(35)22(33)23(34)25(39-27)26(36)37)17-10-18-13(11-29-30-18)9-19(17)31(21)15-5-3-14(28)4-6-15/h3-6,9-12,22-25,27,33-35H,7-8H2,1-2H3,(H,29,30)(H,36,37)/t22-,23-,24+,25-,27?/m0/s1
InChIKeyQUYVLDAAUKZWRL-XOEMIVIESA-N
XLogP2.14
TPSA167.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1c(CCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is QUYVLDAAUKZWRL-XOEMIVIESA-N. The full InChI is InChI=1S/C27H28FN3O8/c1-12(2)21-16(7-8-20(32)38-27-24(35)22(33)23(34)25(39-27)26(36)37)17-10-18-13(11-29-30-18)9-19(17)31(21)15-5-3-14(28)4-6-15/h3-6,9-12,22-25,27,33-35H,7-8H2,1-2H3,(H,29,30)(H,36,37)/t22-,23-,24+,25-,27?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 541.53 g/mol, XLogP of 2.14, 7 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-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146486337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).