[4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid

C33H45FN4O6Si — CID 67772821

IUPAC[4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESCOc1cc(OCC2CC2)c(-c2ccnc3c(C(=O)NC4CCC(NC(=O)O)CC4)c(C)n(COCC[Si](C)(C)C)c23)cc1F
InChIInChI=1S/C33H45FN4O6Si/c1-20-29(32(39)36-22-8-10-23(11-9-22)37-33(40)41)30-31(38(20)19-43-14-15-45(3,4)5)24(12-13-35-30)25-16-26(34)28(42-2)17-27(25)44-18-21-6-7-21/h12-13,16-17,21-23,37H,6-11,14-15,18-19H2,1-5H3,(H,36,39)(H,40,41)
InChIKeyWUDYNUAOSSHOOO-UHFFFAOYSA-N
MW640.83 g/mol
LogP6.57
Rot. Bonds13

About [4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid

[4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (PubChem CID 67772821) has the molecular formula C33H45FN4O6Si and a molecular weight of 640.83 g/mol. Its IUPAC name is [4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
PubChem CID67772821
Molecular FormulaC33H45FN4O6Si
Molecular Weight640.83 g/mol
Exact Mass640.31
IUPAC Name[4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
SMILESCOc1cc(OCC2CC2)c(-c2ccnc3c(C(=O)NC4CCC(NC(=O)O)CC4)c(C)n(COCC[Si](C)(C)C)c23)cc1F
InChIInChI=1S/C33H45FN4O6Si/c1-20-29(32(39)36-22-8-10-23(11-9-22)37-33(40)41)30-31(38(20)19-43-14-15-45(3,4)5)24(12-13-35-30)25-16-26(34)28(42-2)17-27(25)44-18-21-6-7-21/h12-13,16-17,21-23,37H,6-11,14-15,18-19H2,1-5H3,(H,36,39)(H,40,41)
InChIKeyWUDYNUAOSSHOOO-UHFFFAOYSA-N
XLogP6.57
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid (CID 67772821) is [4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is COc1cc(OCC2CC2)c(-c2ccnc3c(C(=O)NC4CCC(NC(=O)O)CC4)c(C)n(COCC[Si](C)(C)C)c23)cc1F.
What is the InChIKey of [4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
The InChIKey is WUDYNUAOSSHOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN4O6Si/c1-20-29(32(39)36-22-8-10-23(11-9-22)37-33(40)41)30-31(38(20)19-43-14-15-45(3,4)5)24(12-13-35-30)25-16-26(34)28(42-2)17-27(25)44-18-21-6-7-21/h12-13,16-17,21-23,37H,6-11,14-15,18-19H2,1-5H3,(H,36,39)(H,40,41).
What are the key properties of [4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid?
[4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid has a molecular weight of 640.83 g/mol, XLogP of 6.57, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67772821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).