tert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C27H40F2N6O3Si — CID 155634545

IUPACtert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3ccn(C(F)F)n3)cnc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C27H40F2N6O3Si/c1-27(2,3)38-26(36)33-11-7-8-19(17-33)31-23-20-9-12-34(18-37-14-15-39(4,5)6)24(20)30-16-21(23)22-10-13-35(32-22)25(28)29/h9-10,12-13,16,19,25H,7-8,11,14-15,17-18H2,1-6H3,(H,30,31)/t19-/m1/s1
InChIKeyPEICROCUXDSUQW-LJQANCHMSA-N
MW562.74 g/mol
LogP6.42
Rot. Bonds9

About tert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 155634545) has the molecular formula C27H40F2N6O3Si and a molecular weight of 562.74 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID155634545
Molecular FormulaC27H40F2N6O3Si
Molecular Weight562.74 g/mol
Exact Mass562.29
IUPAC Nametert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3ccn(C(F)F)n3)cnc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C27H40F2N6O3Si/c1-27(2,3)38-26(36)33-11-7-8-19(17-33)31-23-20-9-12-34(18-37-14-15-39(4,5)6)24(20)30-16-21(23)22-10-13-35(32-22)25(28)29/h9-10,12-13,16,19,25H,7-8,11,14-15,17-18H2,1-6H3,(H,30,31)/t19-/m1/s1
InChIKeyPEICROCUXDSUQW-LJQANCHMSA-N
XLogP6.42
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 155634545) is tert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3ccn(C(F)F)n3)cnc3c2ccn3COCC[Si](C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is PEICROCUXDSUQW-LJQANCHMSA-N. The full InChI is InChI=1S/C27H40F2N6O3Si/c1-27(2,3)38-26(36)33-11-7-8-19(17-33)31-23-20-9-12-34(18-37-14-15-39(4,5)6)24(20)30-16-21(23)22-10-13-35(32-22)25(28)29/h9-10,12-13,16,19,25H,7-8,11,14-15,17-18H2,1-6H3,(H,30,31)/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 562.74 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155634545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).