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

C39H38FN5O3 — CID 146422503

IUPAC(6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3ccccc3)C[C@@H](C(=O)O)N(C(C)C)C4)n[nH]c2c1
InChIInChI=1S/C39H38FN5O3/c1-4-27-18-36(48-23-26-13-9-6-10-14-26)31(40)19-30(27)28-15-16-29-32(17-28)42-43-37(29)38-41-33-22-44(24(2)3)35(39(46)47)20-34(33)45(38)21-25-11-7-5-8-12-25/h5-19,24,35H,4,20-23H2,1-3H3,(H,42,43)(H,46,47)/t35-/m0/s1
InChIKeyCBSZBJDXJFLQSH-DHUJRADRSA-N
MW643.76 g/mol
LogP7.64
Rot. Bonds10

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

(6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 146422503) has the molecular formula C39H38FN5O3 and a molecular weight of 643.76 g/mol. Its IUPAC name is (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-6,7-dihydro-4H-imidazo[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]-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID146422503
Molecular FormulaC39H38FN5O3
Molecular Weight643.76 g/mol
Exact Mass643.30
IUPAC Name(6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3ccccc3)C[C@@H](C(=O)O)N(C(C)C)C4)n[nH]c2c1
InChIInChI=1S/C39H38FN5O3/c1-4-27-18-36(48-23-26-13-9-6-10-14-26)31(40)19-30(27)28-15-16-29-32(17-28)42-43-37(29)38-41-33-22-44(24(2)3)35(39(46)47)20-34(33)45(38)21-25-11-7-5-8-12-25/h5-19,24,35H,4,20-23H2,1-3H3,(H,42,43)(H,46,47)/t35-/m0/s1
InChIKeyCBSZBJDXJFLQSH-DHUJRADRSA-N
XLogP7.64
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-6,7-dihydro-4H-imidazo[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]-5-propan-2-yl-6,7-dihydro-4H-imidazo[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]-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 146422503) is (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-6,7-dihydro-4H-imidazo[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]-5-propan-2-yl-6,7-dihydro-4H-imidazo[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]-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is CCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3ccccc3)C[C@@H](C(=O)O)N(C(C)C)C4)n[nH]c2c1.
What is the InChIKey of (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is CBSZBJDXJFLQSH-DHUJRADRSA-N. The full InChI is InChI=1S/C39H38FN5O3/c1-4-27-18-36(48-23-26-13-9-6-10-14-26)31(40)19-30(27)28-15-16-29-32(17-28)42-43-37(29)38-41-33-22-44(24(2)3)35(39(46)47)20-34(33)45(38)21-25-11-7-5-8-12-25/h5-19,24,35H,4,20-23H2,1-3H3,(H,42,43)(H,46,47)/t35-/m0/s1.
What are the key properties of (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 643.76 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 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]-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 146422503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).