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

C25H26FN5O3 — CID 137302013

IUPAC(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCCN1Cc2[nH]c(-c3n[nH]c4cc(-c5cc(F)c(O)cc5CC)ccc34)nc2C[C@H]1C(=O)O
InChIInChI=1S/C25H26FN5O3/c1-3-7-31-12-20-19(11-21(31)25(33)34)27-24(28-20)23-15-6-5-14(8-18(15)29-30-23)16-10-17(26)22(32)9-13(16)4-2/h5-6,8-10,21,32H,3-4,7,11-12H2,1-2H3,(H,27,28)(H,29,30)(H,33,34)/t21-/m0/s1
InChIKeyRCGGYNUURROHKZ-NRFANRHFSA-N
MW463.51 g/mol
LogP4.25
Rot. Bonds6

About (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-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-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 137302013) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-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-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID137302013
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCCN1Cc2[nH]c(-c3n[nH]c4cc(-c5cc(F)c(O)cc5CC)ccc34)nc2C[C@H]1C(=O)O
InChIInChI=1S/C25H26FN5O3/c1-3-7-31-12-20-19(11-21(31)25(33)34)27-24(28-20)23-15-6-5-14(8-18(15)29-30-23)16-10-17(26)22(32)9-13(16)4-2/h5-6,8-10,21,32H,3-4,7,11-12H2,1-2H3,(H,27,28)(H,29,30)(H,33,34)/t21-/m0/s1
InChIKeyRCGGYNUURROHKZ-NRFANRHFSA-N
XLogP4.25
TPSA118.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-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-propyl-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-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 137302013) is (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-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-propyl-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-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is CCCN1Cc2[nH]c(-c3n[nH]c4cc(-c5cc(F)c(O)cc5CC)ccc34)nc2C[C@H]1C(=O)O.
What is the InChIKey of (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is RCGGYNUURROHKZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-3-7-31-12-20-19(11-21(31)25(33)34)27-24(28-20)23-15-6-5-14(8-18(15)29-30-23)16-10-17(26)22(32)9-13(16)4-2/h5-6,8-10,21,32H,3-4,7,11-12H2,1-2H3,(H,27,28)(H,29,30)(H,33,34)/t21-/m0/s1.
What are the key properties of (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propyl-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-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 463.51 g/mol, XLogP of 4.25, 6 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-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 137302013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).