[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate

C17H12F7N5O5S2 — CID 156760502

IUPAC[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncc(F)cc1C1CCCN1c1ccc2ncn(S(=O)(=O)C(F)(F)F)c2n1)C(F)(F)F
InChIInChI=1S/C17H12F7N5O5S2/c18-9-6-10(15(25-7-9)34-36(32,33)17(22,23)24)12-2-1-5-28(12)13-4-3-11-14(27-13)29(8-26-11)35(30,31)16(19,20)21/h3-4,6-8,12H,1-2,5H2
InChIKeyWCSUXJVBZKQNAU-UHFFFAOYSA-N
MW563.43 g/mol
LogP3.23
Rot. Bonds5

About [5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate

[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 156760502) has the molecular formula C17H12F7N5O5S2 and a molecular weight of 563.43 g/mol. Its IUPAC name is [5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate
PubChem CID156760502
Molecular FormulaC17H12F7N5O5S2
Molecular Weight563.43 g/mol
Exact Mass563.02
IUPAC Name[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncc(F)cc1C1CCCN1c1ccc2ncn(S(=O)(=O)C(F)(F)F)c2n1)C(F)(F)F
InChIInChI=1S/C17H12F7N5O5S2/c18-9-6-10(15(25-7-9)34-36(32,33)17(22,23)24)12-2-1-5-28(12)13-4-3-11-14(27-13)29(8-26-11)35(30,31)16(19,20)21/h3-4,6-8,12H,1-2,5H2
InChIKeyWCSUXJVBZKQNAU-UHFFFAOYSA-N
XLogP3.23
TPSA124.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 87411721
ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 156622091
ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664565
ethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 121395070
[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 67500802
5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-(1-fluoro-2-methylpropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500752
ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142589603
2-ethyl-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine
CID 150595508
2-chloroethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67471104
5-[2-[2-(3-amino-3-methylbutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 134468455
5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67471053
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)imidazo[4,5-b]pyridine-3-carboxamide
CID 175129827

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate (CID 156760502) is [5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1ncc(F)cc1C1CCCN1c1ccc2ncn(S(=O)(=O)C(F)(F)F)c2n1)C(F)(F)F.
What is the InChIKey of [5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is WCSUXJVBZKQNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F7N5O5S2/c18-9-6-10(15(25-7-9)34-36(32,33)17(22,23)24)12-2-1-5-28(12)13-4-3-11-14(27-13)29(8-26-11)35(30,31)16(19,20)21/h3-4,6-8,12H,1-2,5H2.
What are the key properties of [5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate?
[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 563.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 156760502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).