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

C23H22FN5O3 — CID 137302011

IUPAC(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C)[C@H](C(=O)O)C4)n[nH]c2c1
InChIInChI=1S/C23H22FN5O3/c1-3-11-7-20(30)15(24)8-14(11)12-4-5-13-16(6-12)27-28-21(13)22-25-17-9-19(23(31)32)29(2)10-18(17)26-22/h4-8,19,30H,3,9-10H2,1-2H3,(H,25,26)(H,27,28)(H,31,32)/t19-/m0/s1
InChIKeyRPHFGBIUXJLOEI-IBGZPJMESA-N
MW435.46 g/mol
LogP3.47
Rot. Bonds4

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

(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 137302011) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID137302011
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C)[C@H](C(=O)O)C4)n[nH]c2c1
InChIInChI=1S/C23H22FN5O3/c1-3-11-7-20(30)15(24)8-14(11)12-4-5-13-16(6-12)27-28-21(13)22-25-17-9-19(23(31)32)29(2)10-18(17)26-22/h4-8,19,30H,3,9-10H2,1-2H3,(H,25,26)(H,27,28)(H,31,32)/t19-/m0/s1
InChIKeyRPHFGBIUXJLOEI-IBGZPJMESA-N
XLogP3.47
TPSA118.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 137302011) is (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C)[C@H](C(=O)O)C4)n[nH]c2c1.
What is the InChIKey of (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is RPHFGBIUXJLOEI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-3-11-7-20(30)15(24)8-14(11)12-4-5-13-16(6-12)27-28-21(13)22-25-17-9-19(23(31)32)29(2)10-18(17)26-22/h4-8,19,30H,3,9-10H2,1-2H3,(H,25,26)(H,27,28)(H,31,32)/t19-/m0/s1.
What are the key properties of (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 435.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 137302011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).