N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide

C31H37F3N6O3Si — CID 71272714

IUPACN-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2c1cc(-c1ccc(N3CCOCC3)nc1)n2COCC[Si](C)(C)C
InChIInChI=1S/C31H37F3N6O3Si/c1-35-30(41)22-7-5-6-8-25(22)38-28-23-17-26(21-9-10-27(36-18-21)39-11-13-42-14-12-39)40(20-43-15-16-44(2,3)4)29(23)37-19-24(28)31(32,33)34/h5-10,17-19H,11-16,20H2,1-4H3,(H,35,41)(H,37,38)
InChIKeyWSUOFTOPZQFWIS-UHFFFAOYSA-N
MW626.76 g/mol
LogP6.37
Rot. Bonds10

About N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide

N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide (PubChem CID 71272714) has the molecular formula C31H37F3N6O3Si and a molecular weight of 626.76 g/mol. Its IUPAC name is N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide
PubChem CID71272714
Molecular FormulaC31H37F3N6O3Si
Molecular Weight626.76 g/mol
Exact Mass626.26
IUPAC NameN-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2c1cc(-c1ccc(N3CCOCC3)nc1)n2COCC[Si](C)(C)C
InChIInChI=1S/C31H37F3N6O3Si/c1-35-30(41)22-7-5-6-8-25(22)38-28-23-17-26(21-9-10-27(36-18-21)39-11-13-42-14-12-39)40(20-43-15-16-44(2,3)4)29(23)37-19-24(28)31(32,33)34/h5-10,17-19H,11-16,20H2,1-4H3,(H,35,41)(H,37,38)
InChIKeyWSUOFTOPZQFWIS-UHFFFAOYSA-N
XLogP6.37
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 56.37
H-Bond Donors ≤ 52
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 N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide?
The IUPAC name of N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide (CID 71272714) is N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide is CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2c1cc(-c1ccc(N3CCOCC3)nc1)n2COCC[Si](C)(C)C.
What is the InChIKey of N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide?
The InChIKey is WSUOFTOPZQFWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O3Si/c1-35-30(41)22-7-5-6-8-25(22)38-28-23-17-26(21-9-10-27(36-18-21)39-11-13-42-14-12-39)40(20-43-15-16-44(2,3)4)29(23)37-19-24(28)31(32,33)34/h5-10,17-19H,11-16,20H2,1-4H3,(H,35,41)(H,37,38).
What are the key properties of N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide?
N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide has a molecular weight of 626.76 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide is sourced from PubChem (CID 71272714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).