tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate

C41H49F3N6O5Si — CID 155642112

IUPACtert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(NC(=O)c3cnn(Cc4ccc(F)c(F)c4)c3)cn(COCC[Si](C)(C)C)c2=O)cc2cc(CN3CCC(F)CC3)ccc21
InChIInChI=1S/C41H49F3N6O5Si/c1-41(2,3)55-40(53)50-36-10-8-27(22-47-13-11-31(42)12-14-47)17-29(36)19-37(50)33-20-32(25-48(39(33)52)26-54-15-16-56(4,5)6)46-38(51)30-21-45-49(24-30)23-28-7-9-34(43)35(44)18-28/h7-10,17-21,24-25,31H,11-16,22-23,26H2,1-6H3,(H,46,51)
InChIKeyFAFKEALWSLDDQP-UHFFFAOYSA-N
MW790.96 g/mol
LogP8.27
Rot. Bonds12

About tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate

tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate (PubChem CID 155642112) has the molecular formula C41H49F3N6O5Si and a molecular weight of 790.96 g/mol. Its IUPAC name is tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
PubChem CID155642112
Molecular FormulaC41H49F3N6O5Si
Molecular Weight790.96 g/mol
Exact Mass790.35
IUPAC Nametert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(NC(=O)c3cnn(Cc4ccc(F)c(F)c4)c3)cn(COCC[Si](C)(C)C)c2=O)cc2cc(CN3CCC(F)CC3)ccc21
InChIInChI=1S/C41H49F3N6O5Si/c1-41(2,3)55-40(53)50-36-10-8-27(22-47-13-11-31(42)12-14-47)17-29(36)19-37(50)33-20-32(25-48(39(33)52)26-54-15-16-56(4,5)6)46-38(51)30-21-45-49(24-30)23-28-7-9-34(43)35(44)18-28/h7-10,17-21,24-25,31H,11-16,22-23,26H2,1-6H3,(H,46,51)
InChIKeyFAFKEALWSLDDQP-UHFFFAOYSA-N
XLogP8.27
TPSA112.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.96
LogP ≤ 58.27
H-Bond Donors ≤ 51
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 tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate 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 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate (CID 155642112) is tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc(NC(=O)c3cnn(Cc4ccc(F)c(F)c4)c3)cn(COCC[Si](C)(C)C)c2=O)cc2cc(CN3CCC(F)CC3)ccc21.
What is the InChIKey of tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
The InChIKey is FAFKEALWSLDDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F3N6O5Si/c1-41(2,3)55-40(53)50-36-10-8-27(22-47-13-11-31(42)12-14-47)17-29(36)19-37(50)33-20-32(25-48(39(33)52)26-54-15-16-56(4,5)6)46-38(51)30-21-45-49(24-30)23-28-7-9-34(43)35(44)18-28/h7-10,17-21,24-25,31H,11-16,22-23,26H2,1-6H3,(H,46,51).
What are the key properties of tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate has a molecular weight of 790.96 g/mol, XLogP of 8.27, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate is sourced from PubChem (CID 155642112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).