3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine

C22H32F3N7OSi — CID 164739893

IUPAC3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine
SMILESC[Si](C)(C)CCOCn1ccc2c(N3CCc4[nH]nc(CNCCC(F)(F)F)c4C3)ncnc21
InChIInChI=1S/C22H32F3N7OSi/c1-34(2,3)11-10-33-15-32-8-4-16-20(27-14-28-21(16)32)31-9-5-18-17(13-31)19(30-29-18)12-26-7-6-22(23,24)25/h4,8,14,26H,5-7,9-13,15H2,1-3H3,(H,29,30)
InChIKeyTUJKJNHFNRYNMY-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.07
Rot. Bonds10

About 3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine

3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine (PubChem CID 164739893) has the molecular formula C22H32F3N7OSi and a molecular weight of 495.63 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine
PubChem CID164739893
Molecular FormulaC22H32F3N7OSi
Molecular Weight495.63 g/mol
Exact Mass495.24
IUPAC Name3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine
SMILESC[Si](C)(C)CCOCn1ccc2c(N3CCc4[nH]nc(CNCCC(F)(F)F)c4C3)ncnc21
InChIInChI=1S/C22H32F3N7OSi/c1-34(2,3)11-10-33-15-32-8-4-16-20(27-14-28-21(16)32)31-9-5-18-17(13-31)19(30-29-18)12-26-7-6-22(23,24)25/h4,8,14,26H,5-7,9-13,15H2,1-3H3,(H,29,30)
InChIKeyTUJKJNHFNRYNMY-UHFFFAOYSA-N
XLogP4.07
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine (CID 164739893) is 3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine is C[Si](C)(C)CCOCn1ccc2c(N3CCc4[nH]nc(CNCCC(F)(F)F)c4C3)ncnc21.
What is the InChIKey of 3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine?
The InChIKey is TUJKJNHFNRYNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N7OSi/c1-34(2,3)11-10-33-15-32-8-4-16-20(27-14-28-21(16)32)31-9-5-18-17(13-31)19(30-29-18)12-26-7-6-22(23,24)25/h4,8,14,26H,5-7,9-13,15H2,1-3H3,(H,29,30).
What are the key properties of 3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine?
3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine has a molecular weight of 495.63 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 164739893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).