2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one

C16H18F2N4OS — CID 171489092

IUPAC2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCN1C2=C(SC1c1ccc(N3CCC(F)C3)nc1F)C(=O)NCC2
InChIInChI=1S/C16H18F2N4OS/c1-21-11-4-6-19-15(23)13(11)24-16(21)10-2-3-12(20-14(10)18)22-7-5-9(17)8-22/h2-3,9,16H,4-8H2,1H3,(H,19,23)
InChIKeyXGXTUKMZHKKEQL-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.18
Rot. Bonds2

About 2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one

2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 171489092) has the molecular formula C16H18F2N4OS and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID171489092
Molecular FormulaC16H18F2N4OS
Molecular Weight352.41 g/mol
Exact Mass352.12
IUPAC Name2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCN1C2=C(SC1c1ccc(N3CCC(F)C3)nc1F)C(=O)NCC2
InChIInChI=1S/C16H18F2N4OS/c1-21-11-4-6-19-15(23)13(11)24-16(21)10-2-3-12(20-14(10)18)22-7-5-9(17)8-22/h2-3,9,16H,4-8H2,1H3,(H,19,23)
InChIKeyXGXTUKMZHKKEQL-UHFFFAOYSA-N
XLogP2.18
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-Thiazolidinone, 2-(2,6-difluorophenyl)-3-(6-methyl-2-pyridinyl)-
CID 486679
2-(2,6-Difluorophenyl)-3-(4,6-dimethyl-2-pyridyl)thiazolidin-4-one
CID 497213
(2S,5S)-2-(2,6-difluorophenyl)-5-methyl-3-(6-methyl-2-pyridyl)thiazolidin-4-one
CID 497222
(2S,5S)-2-(2,6-difluorophenyl)-3-(4,6-dimethyl-2-pyridyl)-5-methyl-thiazolidin-4-one
CID 497224
(2S,5R)-2-(2,6-difluorophenyl)-5-methyl-3-(6-methyl-2-pyridyl)thiazolidin-4-one
CID 497225
N-[(S)-1-[5-(trifluoromethyl)-2-pyridyl]-3-pyrrolidinyl](cyclopentylthio)acetamide
CID 99874819
N-(6-methylpyridin-2-yl)-2-{2-oxo-10-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),8-dien-12-yl}acetamide
CID 45512100
2-Butyl-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-1,3-thiazolidin-4-one
CID 88344419
[(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 134502920
2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide
CID 143242337
5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydro-1H-pyridin-6-one
CID 166475100
5-(3-amino-2-fluorophenyl)-1-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475103

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The IUPAC name of 2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 171489092) is 2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one.
What is the SMILES notation for 2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The canonical SMILES for 2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one is CN1C2=C(SC1c1ccc(N3CCC(F)C3)nc1F)C(=O)NCC2.
What is the InChIKey of 2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The InChIKey is XGXTUKMZHKKEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4OS/c1-21-11-4-6-19-15(23)13(11)24-16(21)10-2-3-12(20-14(10)18)22-7-5-9(17)8-22/h2-3,9,16H,4-8H2,1H3,(H,19,23).
What are the key properties of 2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 352.41 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 171489092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).