N-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C19H14F3N5O3S — CID 3582213

IUPACN-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1cccc(C(F)(F)F)c1)NCc1ccco1
InChIInChI=1S/C19H14F3N5O3S/c20-19(21,22)11-3-1-4-12(7-11)27-17(29)14-9-24-26-16(14)25-18(27)31-10-15(28)23-8-13-5-2-6-30-13/h1-7,9H,8,10H2,(H,23,28)(H,24,26)
InChIKeyRKJOQQZIWZDPLO-UHFFFAOYSA-N
MW449.41 g/mol
LogP3.13
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 3582213) has the molecular formula C19H14F3N5O3S and a molecular weight of 449.41 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID3582213
Molecular FormulaC19H14F3N5O3S
Molecular Weight449.41 g/mol
Exact Mass449.08
IUPAC NameN-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1cccc(C(F)(F)F)c1)NCc1ccco1
InChIInChI=1S/C19H14F3N5O3S/c20-19(21,22)11-3-1-4-12(7-11)27-17(29)14-9-24-26-16(14)25-18(27)31-10-15(28)23-8-13-5-2-6-30-13/h1-7,9H,8,10H2,(H,23,28)(H,24,26)
InChIKeyRKJOQQZIWZDPLO-UHFFFAOYSA-N
XLogP3.13
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
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-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 3582213) is N-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is O=C(CSc1nc2[nH]ncc2c(=O)n1-c1cccc(C(F)(F)F)c1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is RKJOQQZIWZDPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O3S/c20-19(21,22)11-3-1-4-12(7-11)27-17(29)14-9-24-26-16(14)25-18(27)31-10-15(28)23-8-13-5-2-6-30-13/h1-7,9H,8,10H2,(H,23,28)(H,24,26).
What are the key properties of N-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 449.41 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-(furan-2-ylmethyl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3582213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).