1-(3-pyridin-2-ylpropyl)-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

C30H39F3N8O2Si — CID 164739925

IUPAC1-(3-pyridin-2-ylpropyl)-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)nn4CCCc4ccccn4)C3)ncnc21
InChIInChI=1S/C30H39F3N8O2Si/c1-44(2,3)18-17-43-21-40-15-9-23-27(36-20-37-28(23)40)39-16-10-25-24(19-39)26(29(42)35-13-11-30(31,32)33)38-41(25)14-6-8-22-7-4-5-12-34-22/h4-5,7,9,12,15,20H,6,8,10-11,13-14,16-19,21H2,1-3H3,(H,35,42)
InChIKeyVUNFVRBLHOVPDY-UHFFFAOYSA-N
MW628.78 g/mol
LogP5.21
Rot. Bonds13

About 1-(3-pyridin-2-ylpropyl)-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-(3-pyridin-2-ylpropyl)-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 164739925) has the molecular formula C30H39F3N8O2Si and a molecular weight of 628.78 g/mol. Its IUPAC name is 1-(3-pyridin-2-ylpropyl)-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-(3-pyridin-2-ylpropyl)-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 CID164739925
Molecular FormulaC30H39F3N8O2Si
Molecular Weight628.78 g/mol
Exact Mass628.29
IUPAC Name1-(3-pyridin-2-ylpropyl)-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)nn4CCCc4ccccn4)C3)ncnc21
InChIInChI=1S/C30H39F3N8O2Si/c1-44(2,3)18-17-43-21-40-15-9-23-27(36-20-37-28(23)40)39-16-10-25-24(19-39)26(29(42)35-13-11-30(31,32)33)38-41(25)14-6-8-22-7-4-5-12-34-22/h4-5,7,9,12,15,20H,6,8,10-11,13-14,16-19,21H2,1-3H3,(H,35,42)
InChIKeyVUNFVRBLHOVPDY-UHFFFAOYSA-N
XLogP5.21
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 55.21
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-(3-pyridin-2-ylpropyl)-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-(3-pyridin-2-ylpropyl)-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 164739925) is 1-(3-pyridin-2-ylpropyl)-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-(3-pyridin-2-ylpropyl)-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-(3-pyridin-2-ylpropyl)-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)nn4CCCc4ccccn4)C3)ncnc21.
What is the InChIKey of 1-(3-pyridin-2-ylpropyl)-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 VUNFVRBLHOVPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N8O2Si/c1-44(2,3)18-17-43-21-40-15-9-23-27(36-20-37-28(23)40)39-16-10-25-24(19-39)26(29(42)35-13-11-30(31,32)33)38-41(25)14-6-8-22-7-4-5-12-34-22/h4-5,7,9,12,15,20H,6,8,10-11,13-14,16-19,21H2,1-3H3,(H,35,42).
What are the key properties of 1-(3-pyridin-2-ylpropyl)-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-(3-pyridin-2-ylpropyl)-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 628.78 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-2-ylpropyl)-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 164739925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).