1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

C20H31F3N6O4SSi — CID 67385742

IUPAC1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)N[C@@H]3CCN(S(=O)(=O)CCC(F)(F)F)C3)cnc21
InChIInChI=1S/C20H31F3N6O4SSi/c1-35(2,3)11-9-33-14-28-7-5-16-18(28)24-12-17(26-16)27-19(30)25-15-4-8-29(13-15)34(31,32)10-6-20(21,22)23/h5,7,12,15H,4,6,8-11,13-14H2,1-3H3,(H2,25,26,27,30)/t15-/m1/s1
InChIKeyZXMFPCYGQPSNKS-OAHLLOKOSA-N
MW536.65 g/mol
LogP3.22
Rot. Bonds10

About 1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 67385742) has the molecular formula C20H31F3N6O4SSi and a molecular weight of 536.65 g/mol. Its IUPAC name is 1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
PubChem CID67385742
Molecular FormulaC20H31F3N6O4SSi
Molecular Weight536.65 g/mol
Exact Mass536.18
IUPAC Name1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)N[C@@H]3CCN(S(=O)(=O)CCC(F)(F)F)C3)cnc21
InChIInChI=1S/C20H31F3N6O4SSi/c1-35(2,3)11-9-33-14-28-7-5-16-18(28)24-12-17(26-16)27-19(30)25-15-4-8-29(13-15)34(31,32)10-6-20(21,22)23/h5,7,12,15H,4,6,8-11,13-14H2,1-3H3,(H2,25,26,27,30)/t15-/m1/s1
InChIKeyZXMFPCYGQPSNKS-OAHLLOKOSA-N
XLogP3.22
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 53.22
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-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The IUPAC name of 1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 67385742) is 1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.
What is the SMILES notation for 1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The canonical SMILES for 1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is C[Si](C)(C)CCOCn1ccc2nc(NC(=O)N[C@@H]3CCN(S(=O)(=O)CCC(F)(F)F)C3)cnc21.
What is the InChIKey of 1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
The InChIKey is ZXMFPCYGQPSNKS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H31F3N6O4SSi/c1-35(2,3)11-9-33-14-28-7-5-16-18(28)24-12-17(26-16)27-19(30)25-15-4-8-29(13-15)34(31,32)10-6-20(21,22)23/h5,7,12,15H,4,6,8-11,13-14H2,1-3H3,(H2,25,26,27,30)/t15-/m1/s1.
What are the key properties of 1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?
1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 536.65 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 67385742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).