tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate

C31H38ClFN4O3Si — CID 59593337

IUPACtert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2cn([Si](C)(C)C(C)(C)C)c3ncccc23)c(F)n1
InChIInChI=1S/C31H38ClFN4O3Si/c1-30(2,3)40-29(39)36(18-20-11-13-21(32)14-12-20)25-16-15-23(27(33)35-25)26(38)24-19-37(41(7,8)31(4,5)6)28-22(24)10-9-17-34-28/h9-17,19,26,38H,18H2,1-8H3
InChIKeyBQYLMNAMIHCZOL-UHFFFAOYSA-N
MW597.21 g/mol
LogP8.10
Rot. Bonds6

About tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate

tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 59593337) has the molecular formula C31H38ClFN4O3Si and a molecular weight of 597.21 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
PubChem CID59593337
Molecular FormulaC31H38ClFN4O3Si
Molecular Weight597.21 g/mol
Exact Mass596.24
IUPAC Nametert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2cn([Si](C)(C)C(C)(C)C)c3ncccc23)c(F)n1
InChIInChI=1S/C31H38ClFN4O3Si/c1-30(2,3)40-29(39)36(18-20-11-13-21(32)14-12-20)25-16-15-23(27(33)35-25)26(38)24-19-37(41(7,8)31(4,5)6)28-22(24)10-9-17-34-28/h9-17,19,26,38H,18H2,1-8H3
InChIKeyBQYLMNAMIHCZOL-UHFFFAOYSA-N
XLogP8.10
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.21
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]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-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate (CID 59593337) is tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2cn([Si](C)(C)C(C)(C)C)c3ncccc23)c(F)n1.
What is the InChIKey of tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is BQYLMNAMIHCZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN4O3Si/c1-30(2,3)40-29(39)36(18-20-11-13-21(32)14-12-20)25-16-15-23(27(33)35-25)26(38)24-19-37(41(7,8)31(4,5)6)28-22(24)10-9-17-34-28/h9-17,19,26,38H,18H2,1-8H3.
What are the key properties of tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 597.21 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 59593337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).