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

C41H49F3N6O5Si — CID 58117283

IUPACtert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(C(=O)Nc3cnn(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)20-37(50)33-19-30(24-48(39(33)52)26-54-15-16-56(4,5)6)38(51)46-32-21-45-49(25-32)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)
InChIKeyPVBBPVKCBBOUIA-UHFFFAOYSA-N
MW790.96 g/mol
LogP8.27
Rot. Bonds12

About tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-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]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate (PubChem CID 58117283) 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]pyrazol-4-yl]carbamoyl]-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]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
PubChem CID58117283
Molecular FormulaC41H49F3N6O5Si
Molecular Weight790.96 g/mol
Exact Mass790.35
IUPAC Nametert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(C(=O)Nc3cnn(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)20-37(50)33-19-30(24-48(39(33)52)26-54-15-16-56(4,5)6)38(51)46-32-21-45-49(25-32)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)
InChIKeyPVBBPVKCBBOUIA-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]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate
CID 58117355
tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate
CID 58117340
tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
CID 58117397
CID 66854265
CID 66854265
tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate
CID 70803182
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide
CID 58117322
tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 68709812
tert-butyl 2-[5-amino-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;tert-butyl 2-[6-methyl-5-nitro-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate;3-iodo-6-methyl-5-nitro-1H-pyridin-2-one;3-iodo-6-methyl-5-nitro-1-(2-trimethylsilylethoxymethyl)pyridin-2-one;6-methyl-5-nitro-1H-pyridin-2-one
CID 158596896
tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68809003
tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate
CID 87486858
tert-butyl 2-[6-[(4-ethoxyanilino)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68810099
tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate
CID 88983464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-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]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate (CID 58117283) is tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-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]pyrazol-4-yl]carbamoyl]-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]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc(C(=O)Nc3cnn(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]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate?
The InChIKey is PVBBPVKCBBOUIA-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)20-37(50)33-19-30(24-48(39(33)52)26-54-15-16-56(4,5)6)38(51)46-32-21-45-49(25-32)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]pyrazol-4-yl]carbamoyl]-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]pyrazol-4-yl]carbamoyl]-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]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate is sourced from PubChem (CID 58117283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).