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

C36H32FN5O3 — CID 146422494

IUPAC(6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3ccccc3)C[C@@H](C(=O)O)NC4)n[nH]c2c1
InChIInChI=1S/C36H32FN5O3/c1-2-24-16-33(45-21-23-11-7-4-8-12-23)28(37)17-27(24)25-13-14-26-29(15-25)40-41-34(26)35-39-31-19-38-30(36(43)44)18-32(31)42(35)20-22-9-5-3-6-10-22/h3-17,30,38H,2,18-21H2,1H3,(H,40,41)(H,43,44)/t30-/m0/s1
InChIKeyHHDRCSJZRIKLLL-PMERELPUSA-N
MW601.68 g/mol
LogP6.52
Rot. Bonds9

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

(6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 146422494) has the molecular formula C36H32FN5O3 and a molecular weight of 601.68 g/mol. Its IUPAC name is (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID146422494
Molecular FormulaC36H32FN5O3
Molecular Weight601.68 g/mol
Exact Mass601.25
IUPAC Name(6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3ccccc3)C[C@@H](C(=O)O)NC4)n[nH]c2c1
InChIInChI=1S/C36H32FN5O3/c1-2-24-16-33(45-21-23-11-7-4-8-12-23)28(37)17-27(24)25-13-14-26-29(15-25)40-41-34(26)35-39-31-19-38-30(36(43)44)18-32(31)42(35)20-22-9-5-3-6-10-22/h3-17,30,38H,2,18-21H2,1H3,(H,40,41)(H,43,44)/t30-/m0/s1
InChIKeyHHDRCSJZRIKLLL-PMERELPUSA-N
XLogP6.52
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 146422494) is (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is CCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3ccccc3)C[C@@H](C(=O)O)NC4)n[nH]c2c1.
What is the InChIKey of (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is HHDRCSJZRIKLLL-PMERELPUSA-N. The full InChI is InChI=1S/C36H32FN5O3/c1-2-24-16-33(45-21-23-11-7-4-8-12-23)28(37)17-27(24)25-13-14-26-29(15-25)40-41-34(26)35-39-31-19-38-30(36(43)44)18-32(31)42(35)20-22-9-5-3-6-10-22/h3-17,30,38H,2,18-21H2,1H3,(H,40,41)(H,43,44)/t30-/m0/s1.
What are the key properties of (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 601.68 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 146422494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).