methane;3,3,3-trifluoro-N-[[5-(7H-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

C39H54F6N14OSi — CID 165021543

About methane;3,3,3-trifluoro-N-[[5-(7H-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

methane;3,3,3-trifluoro-N-[[5-(7H-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 165021543) has the molecular formula C39H54F6N14OSi and a molecular weight of 877.03 g/mol. Its IUPAC name is methane;3,3,3-trifluoro-N-[[5-(7H-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.

Molecular Properties

• Compound Name: methane;3,3,3-trifluoro-N-[[5-(7H-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: 165021543
• Molecular Formula: C39H54F6N14OSi
• Molecular Weight: 877.03 g/mol
• Exact Mass: 876.43
• IUPAC Name: methane;3,3,3-trifluoro-N-[[5-(7H-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
• SMILES: C.C[Si](C)(C)CCOCn1ccc2c(N3CCc4[nH]nc(CNCCC(F)(F)F)c4C3)ncnc21.FC(F)(F)CCNCc1n[nH]c2c1CN(c1ncnc3[nH]ccc13)CC2
• InChI: InChI=1S/C22H32F3N7OSi.C16H18F3N7.CH4/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;17-16(18,19)3-5-20-7-13-11-8-26(6-2-12(11)24-25-13)15-10-1-4-21-14(10)22-9-23-15;/h4,8,14,26H,5-7,9-13,15H2,1-3H3,(H,29,30);1,4,9,20H,2-3,5-8H2,(H,24,25)(H,21,22,23);1H4
• InChIKey: LFQXOUQYTZDOCA-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 169.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.03
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;3,3,3-trifluoro-N-[[5-(7H-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?

The IUPAC name of methane;3,3,3-trifluoro-N-[[5-(7H-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 (CID 165021543) is methane;3,3,3-trifluoro-N-[[5-(7H-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.

What is the SMILES notation for methane;3,3,3-trifluoro-N-[[5-(7H-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?

The canonical SMILES for methane;3,3,3-trifluoro-N-[[5-(7H-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 is C.C[Si](C)(C)CCOCn1ccc2c(N3CCc4[nH]nc(CNCCC(F)(F)F)c4C3)ncnc21.FC(F)(F)CCNCc1n[nH]c2c1CN(c1ncnc3[nH]ccc13)CC2.

What is the InChIKey of methane;3,3,3-trifluoro-N-[[5-(7H-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?

The InChIKey is LFQXOUQYTZDOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N7OSi.C16H18F3N7.CH4/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;17-16(18,19)3-5-20-7-13-11-8-26(6-2-12(11)24-25-13)15-10-1-4-21-14(10)22-9-23-15;/h4,8,14,26H,5-7,9-13,15H2,1-3H3,(H,29,30);1,4,9,20H,2-3,5-8H2,(H,24,25)(H,21,22,23);1H4.

What are the key properties of methane;3,3,3-trifluoro-N-[[5-(7H-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?

methane;3,3,3-trifluoro-N-[[5-(7H-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 877.03 g/mol, XLogP of 6.99, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methane;3,3,3-trifluoro-N-[[5-(7H-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 is sourced from PubChem (CID 165021543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).