2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone

C17H14F3N5O2S2 — CID 176571689

IUPAC2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone
SMILESCOc1cnc2nc(C(F)F)nc(SCC(=O)c3cnc(C4(F)CNC4)s3)c2c1
InChIInChI=1S/C17H14F3N5O2S2/c1-27-8-2-9-13(22-3-8)24-14(12(18)19)25-15(9)28-5-10(26)11-4-23-16(29-11)17(20)6-21-7-17/h2-4,12,21H,5-7H2,1H3
InChIKeyABZRWAPFLVTUTH-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.17
Rot. Bonds7

About 2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone

2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone (PubChem CID 176571689) has the molecular formula C17H14F3N5O2S2 and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone
PubChem CID176571689
Molecular FormulaC17H14F3N5O2S2
Molecular Weight441.46 g/mol
Exact Mass441.05
IUPAC Name2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone
SMILESCOc1cnc2nc(C(F)F)nc(SCC(=O)c3cnc(C4(F)CNC4)s3)c2c1
InChIInChI=1S/C17H14F3N5O2S2/c1-27-8-2-9-13(22-3-8)24-14(12(18)19)25-15(9)28-5-10(26)11-4-23-16(29-11)17(20)6-21-7-17/h2-4,12,21H,5-7H2,1H3
InChIKeyABZRWAPFLVTUTH-UHFFFAOYSA-N
XLogP3.17
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone with MolForge

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Related Compounds

2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(4-methoxypiperidin-4-yl)-1,3-thiazol-5-yl]ethanone
CID 176571664
(Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one
CID 176571663
2-[5-[2-[(3-methoxy-7-methyl-1,6-naphthyridin-5-yl)sulfanyl]acetyl]thiophen-2-yl]propanoic acid
CID 178130906
1-[5-(3-fluoroazetidin-3-yl)thiophen-2-yl]-2-[1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 176571746
N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide
CID 178130899
1-[5-(3-hydroxy-1-propan-2-ylazetidin-3-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571784
2-(6-methoxy-2-methylquinazolin-4-yl)sulfanyl-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone
CID 176571766
1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571808
2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone
CID 176571650
5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]-N-(1-propan-2-ylpiperidin-4-yl)thiophene-2-carboxamide
CID 178130697
2-(6-methoxy-2-methylquinazolin-4-yl)sulfanyl-1-[5-[(1R,3R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]thiophen-2-yl]ethanone
CID 176571771
(2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one
CID 178131047

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone (CID 176571689) is 2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone is COc1cnc2nc(C(F)F)nc(SCC(=O)c3cnc(C4(F)CNC4)s3)c2c1.
What is the InChIKey of 2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is ABZRWAPFLVTUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2S2/c1-27-8-2-9-13(22-3-8)24-14(12(18)19)25-15(9)28-5-10(26)11-4-23-16(29-11)17(20)6-21-7-17/h2-4,12,21H,5-7H2,1H3.
What are the key properties of 2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone?
2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 441.46 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 176571689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).