1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

C18H16F4N6OS — CID 176571764

IUPAC1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCn1ncc2c(SCC(=O)c3ccc(C4(F)CCNC4)nc3)nc(C(F)(F)F)nc21
InChIInChI=1S/C18H16F4N6OS/c1-28-14-11(7-25-28)15(27-16(26-14)18(20,21)22)30-8-12(29)10-2-3-13(24-6-10)17(19)4-5-23-9-17/h2-3,6-7,23H,4-5,8-9H2,1H3
InChIKeyKLJOPJZQKMCRMI-UHFFFAOYSA-N
MW440.43 g/mol
LogP2.91
Rot. Bonds5

About 1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 176571764) has the molecular formula C18H16F4N6OS and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID176571764
Molecular FormulaC18H16F4N6OS
Molecular Weight440.43 g/mol
Exact Mass440.10
IUPAC Name1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCn1ncc2c(SCC(=O)c3ccc(C4(F)CCNC4)nc3)nc(C(F)(F)F)nc21
InChIInChI=1S/C18H16F4N6OS/c1-28-14-11(7-25-28)15(27-16(26-14)18(20,21)22)30-8-12(29)10-2-3-13(24-6-10)17(19)4-5-23-9-17/h2-3,6-7,23H,4-5,8-9H2,1H3
InChIKeyKLJOPJZQKMCRMI-UHFFFAOYSA-N
XLogP2.91
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 176571746
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
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
2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 176571669
1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 18141128
1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 42105403
1-(4-fluorophenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 51319792
6-(1-carboxy-3-fluoroazetidin-3-yl)pyridine-3-carboxylic acid
CID 142605962
tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile
CID 159932461
1-(2-methyl-1H-indol-3-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 51319726
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104223
5-(3-fluoropyrrolidin-3-yl)-1-methyltriazole
CID 114691723

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (CID 176571764) is 1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is Cn1ncc2c(SCC(=O)c3ccc(C4(F)CCNC4)nc3)nc(C(F)(F)F)nc21.
What is the InChIKey of 1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is KLJOPJZQKMCRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6OS/c1-28-14-11(7-25-28)15(27-16(26-14)18(20,21)22)30-8-12(29)10-2-3-13(24-6-10)17(19)4-5-23-9-17/h2-3,6-7,23H,4-5,8-9H2,1H3.
What are the key properties of 1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 440.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-fluoropyrrolidin-3-yl)-3-pyridinyl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 176571764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).