N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C21H18F2N4O2S — CID 26843646

IUPACN-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2cccnc2)c2c1CCC2)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H18F2N4O2S/c22-16-7-6-14(9-17(16)23)25-19(28)12-30-20-15-4-1-5-18(15)27(21(29)26-20)11-13-3-2-8-24-10-13/h2-3,6-10H,1,4-5,11-12H2,(H,25,28)
InChIKeyWRTGPJADVVEJJJ-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.18
Rot. Bonds6

About N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 26843646) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID26843646
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC NameN-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2cccnc2)c2c1CCC2)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H18F2N4O2S/c22-16-7-6-14(9-17(16)23)25-19(28)12-30-20-15-4-1-5-18(15)27(21(29)26-20)11-13-3-2-8-24-10-13/h2-3,6-10H,1,4-5,11-12H2,(H,25,28)
InChIKeyWRTGPJADVVEJJJ-UHFFFAOYSA-N
XLogP3.18
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 26843646) is N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is O=C(CSc1nc(=O)n(Cc2cccnc2)c2c1CCC2)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is WRTGPJADVVEJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c22-16-7-6-14(9-17(16)23)25-19(28)12-30-20-15-4-1-5-18(15)27(21(29)26-20)11-13-3-2-8-24-10-13/h2-3,6-10H,1,4-5,11-12H2,(H,25,28).
What are the key properties of N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 428.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 26843646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).