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

C22H20FN5O3 — CID 137302022

IUPAC(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN[C@H](C(=O)O)C4)n[nH]c2c1
InChIInChI=1S/C22H20FN5O3/c1-2-10-6-19(29)14(23)7-13(10)11-3-4-12-15(5-11)27-28-20(12)21-25-16-8-17(22(30)31)24-9-18(16)26-21/h3-7,17,24,29H,2,8-9H2,1H3,(H,25,26)(H,27,28)(H,30,31)/t17-/m0/s1
InChIKeyBRQWHOJOTXGDIP-KRWDZBQOSA-N
MW421.43 g/mol
LogP3.13
Rot. Bonds4

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

(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 137302022) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID137302022
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN[C@H](C(=O)O)C4)n[nH]c2c1
InChIInChI=1S/C22H20FN5O3/c1-2-10-6-19(29)14(23)7-13(10)11-3-4-12-15(5-11)27-28-20(12)21-25-16-8-17(22(30)31)24-9-18(16)26-21/h3-7,17,24,29H,2,8-9H2,1H3,(H,25,26)(H,27,28)(H,30,31)/t17-/m0/s1
InChIKeyBRQWHOJOTXGDIP-KRWDZBQOSA-N
XLogP3.13
TPSA126.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[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]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 137302022) is (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[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]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN[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]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is BRQWHOJOTXGDIP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-2-10-6-19(29)14(23)7-13(10)11-3-4-12-15(5-11)27-28-20(12)21-25-16-8-17(22(30)31)24-9-18(16)26-21/h3-7,17,24,29H,2,8-9H2,1H3,(H,25,26)(H,27,28)(H,30,31)/t17-/m0/s1.
What are the key properties of (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 421.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 5 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]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 137302022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).