5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid

C27H29FN6O3 — CID 137239913

IUPAC5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(CC3CCC(C(=O)O)N3)CC4)n[nH]c2c1
InChIInChI=1S/C27H29FN6O3/c1-2-14-10-24(35)19(28)11-18(14)15-3-5-17-22(9-15)32-33-25(17)26-30-20-7-8-34(13-23(20)31-26)12-16-4-6-21(29-16)27(36)37/h3,5,9-11,16,21,29,35H,2,4,6-8,12-13H2,1H3,(H,30,31)(H,32,33)(H,36,37)
InChIKeyCHGXNLNNDHLBGT-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.59
Rot. Bonds6

About 5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid

5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 137239913) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is 5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID137239913
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Name5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(CC3CCC(C(=O)O)N3)CC4)n[nH]c2c1
InChIInChI=1S/C27H29FN6O3/c1-2-14-10-24(35)19(28)11-18(14)15-3-5-17-22(9-15)32-33-25(17)26-30-20-7-8-34(13-23(20)31-26)12-16-4-6-21(29-16)27(36)37/h3,5,9-11,16,21,29,35H,2,4,6-8,12-13H2,1H3,(H,30,31)(H,32,33)(H,36,37)
InChIKeyCHGXNLNNDHLBGT-UHFFFAOYSA-N
XLogP3.59
TPSA130.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 137239913) is 5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(CC3CCC(C(=O)O)N3)CC4)n[nH]c2c1.
What is the InChIKey of 5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CHGXNLNNDHLBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-2-14-10-24(35)19(28)11-18(14)15-3-5-17-22(9-15)32-33-25(17)26-30-20-7-8-34(13-23(20)31-26)12-16-4-6-21(29-16)27(36)37/h3,5,9-11,16,21,29,35H,2,4,6-8,12-13H2,1H3,(H,30,31)(H,32,33)(H,36,37).
What are the key properties of 5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid?
5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 504.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137239913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).