benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate

C31H40F2N6O3Si — CID 155634609

IUPACbenzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Nc2c(-c3ccn(C(F)F)n3)cnc3c2ccn3COCC[Si](C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C31H40F2N6O3Si/c1-22-16-24(19-38(18-22)31(40)42-20-23-8-6-5-7-9-23)35-28-25-10-12-37(21-41-14-15-43(2,3)4)29(25)34-17-26(28)27-11-13-39(36-27)30(32)33/h5-13,17,22,24,30H,14-16,18-21H2,1-4H3,(H,34,35)/t22-,24+/m0/s1
InChIKeyXEQBJHGMJLBGBE-LADGPHEKSA-N
MW610.78 g/mol
LogP7.07
Rot. Bonds11

About benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate

benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate (PubChem CID 155634609) has the molecular formula C31H40F2N6O3Si and a molecular weight of 610.78 g/mol. Its IUPAC name is benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate
PubChem CID155634609
Molecular FormulaC31H40F2N6O3Si
Molecular Weight610.78 g/mol
Exact Mass610.29
IUPAC Namebenzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Nc2c(-c3ccn(C(F)F)n3)cnc3c2ccn3COCC[Si](C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C31H40F2N6O3Si/c1-22-16-24(19-38(18-22)31(40)42-20-23-8-6-5-7-9-23)35-28-25-10-12-37(21-41-14-15-43(2,3)4)29(25)34-17-26(28)27-11-13-39(36-27)30(32)33/h5-13,17,22,24,30H,14-16,18-21H2,1-4H3,(H,34,35)/t22-,24+/m0/s1
InChIKeyXEQBJHGMJLBGBE-LADGPHEKSA-N
XLogP7.07
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.78
LogP ≤ 57.07
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'}

Analyze benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-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 benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate (CID 155634609) is benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate is C[C@H]1C[C@@H](Nc2c(-c3ccn(C(F)F)n3)cnc3c2ccn3COCC[Si](C)(C)C)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate?
The InChIKey is XEQBJHGMJLBGBE-LADGPHEKSA-N. The full InChI is InChI=1S/C31H40F2N6O3Si/c1-22-16-24(19-38(18-22)31(40)42-20-23-8-6-5-7-9-23)35-28-25-10-12-37(21-41-14-15-43(2,3)4)29(25)34-17-26(28)27-11-13-39(36-27)30(32)33/h5-13,17,22,24,30H,14-16,18-21H2,1-4H3,(H,34,35)/t22-,24+/m0/s1.
What are the key properties of benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate?
benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate has a molecular weight of 610.78 g/mol, XLogP of 7.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 155634609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).