1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

C19H29F3N6O4SSi — CID 67385308

IUPAC1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCN(S(=O)(=O)C(F)(F)F)C3)cnc21
InChIInChI=1S/C19H29F3N6O4SSi/c1-34(2,3)10-9-32-13-27-8-6-15-17(27)23-11-16(25-15)26-18(29)24-14-5-4-7-28(12-14)33(30,31)19(20,21)22/h6,8,11,14H,4-5,7,9-10,12-13H2,1-3H3,(H2,24,25,26,29)
InChIKeyRDVJWFOTWBQTTF-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.18
Rot. Bonds8

About 1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67385308) has the molecular formula C19H29F3N6O4SSi and a molecular weight of 522.63 g/mol. Its IUPAC name is 1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
PubChem CID67385308
Molecular FormulaC19H29F3N6O4SSi
Molecular Weight522.63 g/mol
Exact Mass522.17
IUPAC Name1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCN(S(=O)(=O)C(F)(F)F)C3)cnc21
InChIInChI=1S/C19H29F3N6O4SSi/c1-34(2,3)10-9-32-13-27-8-6-15-17(27)23-11-16(25-15)26-18(29)24-14-5-4-7-28(12-14)33(30,31)19(20,21)22/h6,8,11,14H,4-5,7,9-10,12-13H2,1-3H3,(H2,24,25,26,29)
InChIKeyRDVJWFOTWBQTTF-UHFFFAOYSA-N
XLogP3.18
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.18
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 1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The IUPAC name of 1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67385308) is 1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.
What is the SMILES notation for 1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The canonical SMILES for 1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NC3CCCN(S(=O)(=O)C(F)(F)F)C3)cnc21.
What is the InChIKey of 1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The InChIKey is RDVJWFOTWBQTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N6O4SSi/c1-34(2,3)10-9-32-13-27-8-6-15-17(27)23-11-16(25-15)26-18(29)24-14-5-4-7-28(12-14)33(30,31)19(20,21)22/h6,8,11,14H,4-5,7,9-10,12-13H2,1-3H3,(H2,24,25,26,29).
What are the key properties of 1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 522.63 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(trifluoromethylsulfonyl)piperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67385308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).