N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C20H15F2N5O3S — CID 4259335

IUPACN-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2[nH]ncc2c1=O
InChIInChI=1S/C20H15F2N5O3S/c1-30-16-5-3-2-4-15(16)27-19(29)12-9-23-26-18(12)25-20(27)31-10-17(28)24-11-6-7-13(21)14(22)8-11/h2-9H,10H2,1H3,(H,23,26)(H,24,28)
InChIKeyLDUVMTCTMYRHOS-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.13
Rot. Bonds6

About N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 4259335) has the molecular formula C20H15F2N5O3S and a molecular weight of 443.44 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID4259335
Molecular FormulaC20H15F2N5O3S
Molecular Weight443.44 g/mol
Exact Mass443.09
IUPAC NameN-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2[nH]ncc2c1=O
InChIInChI=1S/C20H15F2N5O3S/c1-30-16-5-3-2-4-15(16)27-19(29)12-9-23-26-18(12)25-20(27)31-10-17(28)24-11-6-7-13(21)14(22)8-11/h2-9H,10H2,1H3,(H,23,26)(H,24,28)
InChIKeyLDUVMTCTMYRHOS-UHFFFAOYSA-N
XLogP3.13
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 4259335) is N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is COc1ccccc1-n1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2[nH]ncc2c1=O.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is LDUVMTCTMYRHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3S/c1-30-16-5-3-2-4-15(16)27-19(29)12-9-23-26-18(12)25-20(27)31-10-17(28)24-11-6-7-13(21)14(22)8-11/h2-9H,10H2,1H3,(H,23,26)(H,24,28).
What are the key properties of N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 443.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 4259335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).