1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one

C44H56F6N12O7S2Si — CID 165005773

About 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one

1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one (PubChem CID 165005773) has the molecular formula C44H56F6N12O7S2Si and a molecular weight of 1071.22 g/mol. Its IUPAC name is 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one.

Molecular Properties

• Compound Name: 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one
• PubChem CID: 165005773
• Molecular Formula: C44H56F6N12O7S2Si
• Molecular Weight: 1071.22 g/mol
• Exact Mass: 1070.35
• IUPAC Name: 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one
• SMILES: CCS(=O)(=O)n1nc(C(=O)CCCC(F)(F)F)c2c1CCN(c1ncnc3[nH]ccc13)C2.CCS(=O)(=O)n1nc(C(=O)CCCC(F)(F)F)c2c1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2
• InChI: InChI=1S/C25H35F3N6O4SSi.C19H21F3N6O3S/c1-5-39(36,37)34-20-9-12-32(15-19(20)22(31-34)21(35)7-6-10-25(26,27)28)23-18-8-11-33(24(18)30-16-29-23)17-38-13-14-40(2,3)4;1-2-32(30,31)28-14-6-9-27(18-12-5-8-23-17(12)24-11-25-18)10-13(14)16(26-28)15(29)4-3-7-19(20,21)22/h8,11,16H,5-7,9-10,12-15,17H2,1-4H3;5,8,11H,2-4,6-7,9-10H2,1H3,(H,23,24,25)
• InChIKey: IYBHSGMGIDQTMH-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 226.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.22
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one?

The IUPAC name of 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one (CID 165005773) is 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one.

What is the SMILES notation for 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one?

The canonical SMILES for 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one is CCS(=O)(=O)n1nc(C(=O)CCCC(F)(F)F)c2c1CCN(c1ncnc3[nH]ccc13)C2.CCS(=O)(=O)n1nc(C(=O)CCCC(F)(F)F)c2c1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2.

What is the InChIKey of 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one?

The InChIKey is IYBHSGMGIDQTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N6O4SSi.C19H21F3N6O3S/c1-5-39(36,37)34-20-9-12-32(15-19(20)22(31-34)21(35)7-6-10-25(26,27)28)23-18-8-11-33(24(18)30-16-29-23)17-38-13-14-40(2,3)4;1-2-32(30,31)28-14-6-9-27(18-12-5-8-23-17(12)24-11-25-18)10-13(14)16(26-28)15(29)4-3-7-19(20,21)22/h8,11,16H,5-7,9-10,12-15,17H2,1-4H3;5,8,11H,2-4,6-7,9-10H2,1H3,(H,23,24,25).

What are the key properties of 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one?

1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one has a molecular weight of 1071.22 g/mol, XLogP of 7.45, 19 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one;1-[1-ethylsulfonyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 165005773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).