1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

C28H35F3N8O2Si — CID 164739899

IUPAC1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESC[Si](C)(C)CCOCn1ccc2c(N3CCc4c(c(C(=O)NCCC(F)(F)F)nn4Cc4ccncc4)C3)ncnc21
InChIInChI=1S/C28H35F3N8O2Si/c1-42(2,3)15-14-41-19-38-12-6-21-25(34-18-35-26(21)38)37-13-7-23-22(17-37)24(27(40)33-11-8-28(29,30)31)36-39(23)16-20-4-9-32-10-5-20/h4-6,9-10,12,18H,7-8,11,13-17,19H2,1-3H3,(H,33,40)
InChIKeyDWGIIWRNXBXDKN-UHFFFAOYSA-N
MW600.72 g/mol
LogP4.63
Rot. Bonds11

About 1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 164739899) has the molecular formula C28H35F3N8O2Si and a molecular weight of 600.72 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID164739899
Molecular FormulaC28H35F3N8O2Si
Molecular Weight600.72 g/mol
Exact Mass600.26
IUPAC Name1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESC[Si](C)(C)CCOCn1ccc2c(N3CCc4c(c(C(=O)NCCC(F)(F)F)nn4Cc4ccncc4)C3)ncnc21
InChIInChI=1S/C28H35F3N8O2Si/c1-42(2,3)15-14-41-19-38-12-6-21-25(34-18-35-26(21)38)37-13-7-23-22(17-37)24(27(40)33-11-8-28(29,30)31)36-39(23)16-20-4-9-32-10-5-20/h4-6,9-10,12,18H,7-8,11,13-17,19H2,1-3H3,(H,33,40)
InChIKeyDWGIIWRNXBXDKN-UHFFFAOYSA-N
XLogP4.63
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of 1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (CID 164739899) is 1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is C[Si](C)(C)CCOCn1ccc2c(N3CCc4c(c(C(=O)NCCC(F)(F)F)nn4Cc4ccncc4)C3)ncnc21.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is DWGIIWRNXBXDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N8O2Si/c1-42(2,3)15-14-41-19-38-12-6-21-25(34-18-35-26(21)38)37-13-7-23-22(17-37)24(27(40)33-11-8-28(29,30)31)36-39(23)16-20-4-9-32-10-5-20/h4-6,9-10,12,18H,7-8,11,13-17,19H2,1-3H3,(H,33,40).
What are the key properties of 1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 600.72 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164739899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).