1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone

C22H22F4N6O4S — CID 176571690

IUPAC1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone
SMILESCOCCn1ncc2c(SCC(=O)c3ccc(C4(F)CCN(C(=O)CO)C4)nc3)nc(C(F)(F)F)nc21
InChIInChI=1S/C22H22F4N6O4S/c1-36-7-6-32-18-14(9-28-32)19(30-20(29-18)22(24,25)26)37-11-15(34)13-2-3-16(27-8-13)21(23)4-5-31(12-21)17(35)10-33/h2-3,8-9,33H,4-7,10-12H2,1H3
InChIKeyJOZGBXGGYDJFKG-UHFFFAOYSA-N
MW542.52 g/mol
LogP2.25
Rot. Bonds9

About 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone

1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 176571690) has the molecular formula C22H22F4N6O4S and a molecular weight of 542.52 g/mol. Its IUPAC name is 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone
PubChem CID176571690
Molecular FormulaC22H22F4N6O4S
Molecular Weight542.52 g/mol
Exact Mass542.14
IUPAC Name1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone
SMILESCOCCn1ncc2c(SCC(=O)c3ccc(C4(F)CCN(C(=O)CO)C4)nc3)nc(C(F)(F)F)nc21
InChIInChI=1S/C22H22F4N6O4S/c1-36-7-6-32-18-14(9-28-32)19(30-20(29-18)22(24,25)26)37-11-15(34)13-2-3-16(27-8-13)21(23)4-5-31(12-21)17(35)10-33/h2-3,8-9,33H,4-7,10-12H2,1H3
InChIKeyJOZGBXGGYDJFKG-UHFFFAOYSA-N
XLogP2.25
TPSA123.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone
CID 176571699
1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 176571764
2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 176571669
6-(1-carboxy-3-fluoroazetidin-3-yl)pyridine-3-carboxylic acid
CID 142605962
(1-aminocyclopropyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669526
1-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone
CID 3600409
methyl 6-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxylate
CID 162444918
2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 3212975
3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one
CID 131657465
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 114670104
4-(2-methoxyethyl)-2-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]pyrido[2,3-b]pyrazin-3-one
CID 134795834
N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 16901284

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone (CID 176571690) is 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone is COCCn1ncc2c(SCC(=O)c3ccc(C4(F)CCN(C(=O)CO)C4)nc3)nc(C(F)(F)F)nc21.
What is the InChIKey of 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is JOZGBXGGYDJFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6O4S/c1-36-7-6-32-18-14(9-28-32)19(30-20(29-18)22(24,25)26)37-11-15(34)13-2-3-16(27-8-13)21(23)4-5-31(12-21)17(35)10-33/h2-3,8-9,33H,4-7,10-12H2,1H3.
What are the key properties of 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone?
1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 542.52 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2-pyridinyl]pyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 176571690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).