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

C38H50FN5O7Si — CID 140909046

IUPAC(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C38H50FN5O7Si/c1-8-23-18-32(45)27(39)19-26(23)24-12-13-25-29(17-24)44(33-11-9-10-14-50-33)41-34(25)35-40-28-20-30(36(46)47)42(37(48)51-38(2,3)4)21-31(28)43(35)22-49-15-16-52(5,6)7/h12-13,17-19,30,33,45H,8-11,14-16,20-22H2,1-7H3,(H,46,47)/t30-,33?/m0/s1
InChIKeyPWJUQMJHCWTXRZ-JKNLKRECSA-N
MW735.93 g/mol
LogP7.73
Rot. Bonds10

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

(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 140909046) has the molecular formula C38H50FN5O7Si and a molecular weight of 735.93 g/mol. Its IUPAC name is (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID140909046
Molecular FormulaC38H50FN5O7Si
Molecular Weight735.93 g/mol
Exact Mass735.35
IUPAC Name(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C4)nn(C3CCCCO3)c2c1
InChIInChI=1S/C38H50FN5O7Si/c1-8-23-18-32(45)27(39)19-26(23)24-12-13-25-29(17-24)44(33-11-9-10-14-50-33)41-34(25)35-40-28-20-30(36(46)47)42(37(48)51-38(2,3)4)21-31(28)43(35)22-49-15-16-52(5,6)7/h12-13,17-19,30,33,45H,8-11,14-16,20-22H2,1-7H3,(H,46,47)/t30-,33?/m0/s1
InChIKeyPWJUQMJHCWTXRZ-JKNLKRECSA-N
XLogP7.73
TPSA141.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.93
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid with MolForge

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Related Compounds

CID 71237731
CID 71237731
CID 71237937
CID 71237937
CID 137302007
CID 137302007
CID 137302008
CID 137302008
CID 137302011
CID 137302011
CID 137302012
CID 137302012
CID 137302013
CID 137302013
CID 137302014
CID 137302014
CID 137302022
CID 137302022
CID 137302023
CID 137302023
CID 137302027
CID 137302027
CID 137302028
CID 137302028

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 140909046) is (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C4)nn(C3CCCCO3)c2c1.
What is the InChIKey of (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is PWJUQMJHCWTXRZ-JKNLKRECSA-N. The full InChI is InChI=1S/C38H50FN5O7Si/c1-8-23-18-32(45)27(39)19-26(23)24-12-13-25-29(17-24)44(33-11-9-10-14-50-33)41-34(25)35-40-28-20-30(36(46)47)42(37(48)51-38(2,3)4)21-31(28)43(35)22-49-15-16-52(5,6)7/h12-13,17-19,30,33,45H,8-11,14-16,20-22H2,1-7H3,(H,46,47)/t30-,33?/m0/s1.
What are the key properties of (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 735.93 g/mol, XLogP of 7.73, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 140909046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).