dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C54H69F5N10O7SSn — CID 158037955

IUPACdibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=C[Sn](CCCC)(CCCC)CCCCC.C=Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C20H20FN5O2.C19H17F4N5O5S.C5H11.2C4H9.C2H3.Sn/c1-3-16-14(10-13(21)11-22-16)17-6-5-8-25(17)18-7-9-26-19(24-18)15(12-23-26)20(27)28-4-2;1-2-32-18(29)13-10-25-28-7-5-15(26-16(13)28)27-6-3-4-14(27)12-8-11(20)9-24-17(12)33-34(30,31)19(21,22)23;1-3-5-4-2;2*1-3-4-2;1-2;/h3,7,9-12,17H,1,4-6,8H2,2H3;5,7-10,14H,2-4,6H2,1H3;1,3-5H2,2H3;2*1,3-4H2,2H3;1H,2H2;
InChIKeyFHZMEHJXSDBIAI-UHFFFAOYSA-N
MW1215.98 g/mol
LogP12.39
Rot. Bonds22

About dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 158037955) has the molecular formula C54H69F5N10O7SSn and a molecular weight of 1215.98 g/mol. Its IUPAC name is dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namedibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID158037955
Molecular FormulaC54H69F5N10O7SSn
Molecular Weight1215.98 g/mol
Exact Mass1216.40
IUPAC Namedibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=C[Sn](CCCC)(CCCC)CCCCC.C=Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C20H20FN5O2.C19H17F4N5O5S.C5H11.2C4H9.C2H3.Sn/c1-3-16-14(10-13(21)11-22-16)17-6-5-8-25(17)18-7-9-26-19(24-18)15(12-23-26)20(27)28-4-2;1-2-32-18(29)13-10-25-28-7-5-15(26-16(13)28)27-6-3-4-14(27)12-8-11(20)9-24-17(12)33-34(30,31)19(21,22)23;1-3-5-4-2;2*1-3-4-2;1-2;/h3,7,9-12,17H,1,4-6,8H2,2H3;5,7-10,14H,2-4,6H2,1H3;1,3-5H2,2H3;2*1,3-4H2,2H3;1H,2H2;
InChIKeyFHZMEHJXSDBIAI-UHFFFAOYSA-N
XLogP12.39
TPSA188.61 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.98
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Related Compounds

(R)-ethyl 5-(2-(5-fluoro-2-methoxypyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664565
(R)-3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl 5-(2-(5-fluoro-2-methoxypyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86691725
(R)-methyl 5-(2-(5-fluoro-2-(trifluoromethyl-sulfonyloxy)pyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86691753
Methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 87411721
Triazolo[4,5-b]pyridin-3-yl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 87411722
Ethyl 5-(2-(5-fluoro-2-methoxypyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 121395070
Ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134468239
ethyl 5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)pyridin-3-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134468724
5-[(2R)-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137374423
5-[2-[5-Fluoro-2-(trifluoromethylsulfonyloxy)pyridin-3-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139367308
5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-2-(triazolo[4,5-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 141447315
ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)pyridin-3-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142533272

Frequently Asked Questions

What is the IUPAC name of dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 158037955) is dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is C=C[Sn](CCCC)(CCCC)CCCCC.C=Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.
What is the InChIKey of dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is FHZMEHJXSDBIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2.C19H17F4N5O5S.C5H11.2C4H9.C2H3.Sn/c1-3-16-14(10-13(21)11-22-16)17-6-5-8-25(17)18-7-9-26-19(24-18)15(12-23-26)20(27)28-4-2;1-2-32-18(29)13-10-25-28-7-5-15(26-16(13)28)27-6-3-4-14(27)12-8-11(20)9-24-17(12)33-34(30,31)19(21,22)23;1-3-5-4-2;2*1-3-4-2;1-2;/h3,7,9-12,17H,1,4-6,8H2,2H3;5,7-10,14H,2-4,6H2,1H3;1,3-5H2,2H3;2*1,3-4H2,2H3;1H,2H2;.
What are the key properties of dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 1215.98 g/mol, XLogP of 12.39, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-ethenyl-pentylstannane;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 158037955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).