tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide

C79H103Cl2FN10O9Si2 — CID 164996250

About tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide

tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 164996250) has the molecular formula C79H103Cl2FN10O9Si2 and a molecular weight of 1482.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
• PubChem CID: 164996250
• Molecular Formula: C79H103Cl2FN10O9Si2
• Molecular Weight: 1482.83 g/mol
• Exact Mass: 1480.68
• IUPAC Name: tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
• SMILES: Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)C(C)c2cc(-c3ccc(=O)n(C(C)C)c3)ccc2Cl)cc1.Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)c2cc(-c3ccc(=O)n(C(C)C)c3)ccc2Cl)cc1
• InChI: InChI=1S/C40H54ClN5O5Si.C39H49ClFN5O4Si/c1-25(2)45-23-31(15-19-35(45)47)30-14-18-34(41)33(22-30)26(3)37(43-39(49)51-40(6,7)8)38(48)42-32-16-12-29(13-17-32)36-27(4)44-46(28(36)5)24-50-20-21-52(9,10)11;1-24(2)45-22-30(12-16-34(45)47)29-11-15-33(40)32(21-29)25(3)36(43-38(49)39(41)17-18-39)37(48)42-31-13-9-28(10-14-31)35-26(4)44-46(27(35)5)23-50-19-20-51(6,7)8/h12-19,22-23,25-26,37H,20-21,24H2,1-11H3,(H,42,48)(H,43,49);9-16,21-22,24-25,36H,17-20,23H2,1-8H3,(H,42,48)(H,43,49)/t26?,37-;25?,36-/m00/s1
• InChIKey: HPDSMZLDVHXTRH-ZOHGHEAXSA-N
• XLogP: 17.45
• TPSA: 223.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1482.83
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The IUPAC name of tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide (CID 164996250) is tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The canonical SMILES for tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)C(C)c2cc(-c3ccc(=O)n(C(C)C)c3)ccc2Cl)cc1.Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)c2cc(-c3ccc(=O)n(C(C)C)c3)ccc2Cl)cc1.

What is the InChIKey of tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The InChIKey is HPDSMZLDVHXTRH-ZOHGHEAXSA-N. The full InChI is InChI=1S/C40H54ClN5O5Si.C39H49ClFN5O4Si/c1-25(2)45-23-31(15-19-35(45)47)30-14-18-34(41)33(22-30)26(3)37(43-39(49)51-40(6,7)8)38(48)42-32-16-12-29(13-17-32)36-27(4)44-46(28(36)5)24-50-20-21-52(9,10)11;1-24(2)45-22-30(12-16-34(45)47)29-11-15-33(40)32(21-29)25(3)36(43-38(49)39(41)17-18-39)37(48)42-31-13-9-28(10-14-31)35-26(4)44-46(27(35)5)23-50-19-20-51(6,7)8/h12-19,22-23,25-26,37H,20-21,24H2,1-11H3,(H,42,48)(H,43,49);9-16,21-22,24-25,36H,17-20,23H2,1-8H3,(H,42,48)(H,43,49)/t26?,37-;25?,36-/m00/s1.

What are the key properties of tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 1482.83 g/mol, XLogP of 17.45, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 164996250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).