tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate

C36H48FN5O4Si — CID 165391719

IUPACtert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate
SMILESCc1ccc(-c2c(C(=O)N[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1
InChIInChI=1S/C36H48FN5O4Si/c1-23-12-13-26(28(37)20-23)32-27(34(43)40-29-10-8-9-11-30(29)41-35(44)46-36(2,3)4)21-31(42(32)22-45-18-19-47(5,6)7)24-14-16-38-33-25(24)15-17-39-33/h12-17,20-21,29-30H,8-11,18-19,22H2,1-7H3,(H,38,39)(H,40,43)(H,41,44)/t29-,30+/m0/s1
InChIKeyKDJIONNLMUNNHF-XZWHSSHBSA-N
MW661.90 g/mol
LogP8.02
Rot. Bonds10

About tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate (PubChem CID 165391719) has the molecular formula C36H48FN5O4Si and a molecular weight of 661.90 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate
PubChem CID165391719
Molecular FormulaC36H48FN5O4Si
Molecular Weight661.90 g/mol
Exact Mass661.35
IUPAC Nametert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate
SMILESCc1ccc(-c2c(C(=O)N[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1
InChIInChI=1S/C36H48FN5O4Si/c1-23-12-13-26(28(37)20-23)32-27(34(43)40-29-10-8-9-11-30(29)41-35(44)46-36(2,3)4)21-31(42(32)22-45-18-19-47(5,6)7)24-14-16-38-33-25(24)15-17-39-33/h12-17,20-21,29-30H,8-11,18-19,22H2,1-7H3,(H,38,39)(H,40,43)(H,41,44)/t29-,30+/m0/s1
InChIKeyKDJIONNLMUNNHF-XZWHSSHBSA-N
XLogP8.02
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.90
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate (CID 165391719) is tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate is Cc1ccc(-c2c(C(=O)N[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate?
The InChIKey is KDJIONNLMUNNHF-XZWHSSHBSA-N. The full InChI is InChI=1S/C36H48FN5O4Si/c1-23-12-13-26(28(37)20-23)32-27(34(43)40-29-10-8-9-11-30(29)41-35(44)46-36(2,3)4)21-31(42(32)22-45-18-19-47(5,6)7)24-14-16-38-33-25(24)15-17-39-33/h12-17,20-21,29-30H,8-11,18-19,22H2,1-7H3,(H,38,39)(H,40,43)(H,41,44)/t29-,30+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate has a molecular weight of 661.90 g/mol, XLogP of 8.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 165391719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).