tert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate

C37H56FN7O4Si — CID 165137314

IUPACtert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESC[C@H]1CN(c2cc(-c3c4cc(OC5(C)CC5)ccc4nn3COCC[Si](C)(C)C)ncn2)CCN1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H56FN7O4Si/c1-27-23-43(17-18-44(27)24-37(38)13-15-42(16-14-37)34(46)49-35(2,3)4)32-22-31(39-25-40-32)33-29-21-28(48-36(5)11-12-36)9-10-30(29)41-45(33)26-47-19-20-50(6,7)8/h9-10,21-22,25,27H,11-20,23-24,26H2,1-8H3/t27-/m0/s1
InChIKeyPJZBXIUZBCHBKS-MHZLTWQESA-N
MW709.98 g/mol
LogP6.99
Rot. Bonds11

About tert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 165137314) has the molecular formula C37H56FN7O4Si and a molecular weight of 709.98 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID165137314
Molecular FormulaC37H56FN7O4Si
Molecular Weight709.98 g/mol
Exact Mass709.41
IUPAC Nametert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESC[C@H]1CN(c2cc(-c3c4cc(OC5(C)CC5)ccc4nn3COCC[Si](C)(C)C)ncn2)CCN1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H56FN7O4Si/c1-27-23-43(17-18-44(27)24-37(38)13-15-42(16-14-37)34(46)49-35(2,3)4)32-22-31(39-25-40-32)33-29-21-28(48-36(5)11-12-36)9-10-30(29)41-45(33)26-47-19-20-50(6,7)8/h9-10,21-22,25,27H,11-20,23-24,26H2,1-8H3/t27-/m0/s1
InChIKeyPJZBXIUZBCHBKS-MHZLTWQESA-N
XLogP6.99
TPSA98.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.98
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 165137314) is tert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate is C[C@H]1CN(c2cc(-c3c4cc(OC5(C)CC5)ccc4nn3COCC[Si](C)(C)C)ncn2)CCN1CC1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PJZBXIUZBCHBKS-MHZLTWQESA-N. The full InChI is InChI=1S/C37H56FN7O4Si/c1-27-23-43(17-18-44(27)24-37(38)13-15-42(16-14-37)34(46)49-35(2,3)4)32-22-31(39-25-40-32)33-29-21-28(48-36(5)11-12-36)9-10-30(29)41-45(33)26-47-19-20-50(6,7)8/h9-10,21-22,25,27H,11-20,23-24,26H2,1-8H3/t27-/m0/s1.
What are the key properties of tert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 709.98 g/mol, XLogP of 6.99, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-2-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 165137314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).