6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide

C27H33F3N4O4Si — CID 164884193

IUPAC6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)N2CCc3cc(-c4cn(COCC[Si](C)(C)C)nc4F)c(F)cc32)c1
InChIInChI=1S/C27H33F3N4O4Si/c1-37-20-10-18(9-19(28)12-20)24(15-35)31-27(36)34-6-5-17-11-21(23(29)13-25(17)34)22-14-33(32-26(22)30)16-38-7-8-39(2,3)4/h9-14,24,35H,5-8,15-16H2,1-4H3,(H,31,36)/t24-/m1/s1
InChIKeyOBRNMFFCFASAPN-XMMPIXPASA-N
MW562.67 g/mol
LogP5.09
Rot. Bonds10

About 6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide

6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide (PubChem CID 164884193) has the molecular formula C27H33F3N4O4Si and a molecular weight of 562.67 g/mol. Its IUPAC name is 6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide
PubChem CID164884193
Molecular FormulaC27H33F3N4O4Si
Molecular Weight562.67 g/mol
Exact Mass562.22
IUPAC Name6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)N2CCc3cc(-c4cn(COCC[Si](C)(C)C)nc4F)c(F)cc32)c1
InChIInChI=1S/C27H33F3N4O4Si/c1-37-20-10-18(9-19(28)12-20)24(15-35)31-27(36)34-6-5-17-11-21(23(29)13-25(17)34)22-14-33(32-26(22)30)16-38-7-8-39(2,3)4/h9-14,24,35H,5-8,15-16H2,1-4H3,(H,31,36)/t24-/m1/s1
InChIKeyOBRNMFFCFASAPN-XMMPIXPASA-N
XLogP5.09
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide (CID 164884193) is 6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide is COc1cc(F)cc([C@@H](CO)NC(=O)N2CCc3cc(-c4cn(COCC[Si](C)(C)C)nc4F)c(F)cc32)c1.
What is the InChIKey of 6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide?
The InChIKey is OBRNMFFCFASAPN-XMMPIXPASA-N. The full InChI is InChI=1S/C27H33F3N4O4Si/c1-37-20-10-18(9-19(28)12-20)24(15-35)31-27(36)34-6-5-17-11-21(23(29)13-25(17)34)22-14-33(32-26(22)30)16-38-7-8-39(2,3)4/h9-14,24,35H,5-8,15-16H2,1-4H3,(H,31,36)/t24-/m1/s1.
What are the key properties of 6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide?
6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 562.67 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-5-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 164884193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).