N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C23H14F3N5O3S — CID 20597554

IUPACN-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C23H14F3N5O3S/c24-23(25,26)17-8-19(32)34-18-7-14(4-5-15(17)18)30-21(33)13-3-1-2-12(6-13)10-35-22-16-9-29-31-20(16)27-11-28-22/h1-9,11H,10H2,(H,30,33)(H,27,28,29,31)
InChIKeyDNTZSLRUHUNUTE-UHFFFAOYSA-N
MW497.46 g/mol
LogP5.02
Rot. Bonds5

About N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597554) has the molecular formula C23H14F3N5O3S and a molecular weight of 497.46 g/mol. Its IUPAC name is N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597554
Molecular FormulaC23H14F3N5O3S
Molecular Weight497.46 g/mol
Exact Mass497.08
IUPAC NameN-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C23H14F3N5O3S/c24-23(25,26)17-8-19(32)34-18-7-14(4-5-15(17)18)30-21(33)13-3-1-2-12(6-13)10-35-22-16-9-29-31-20(16)27-11-28-22/h1-9,11H,10H2,(H,30,33)(H,27,28,29,31)
InChIKeyDNTZSLRUHUNUTE-UHFFFAOYSA-N
XLogP5.02
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597554) is N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is DNTZSLRUHUNUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O3S/c24-23(25,26)17-8-19(32)34-18-7-14(4-5-15(17)18)30-21(33)13-3-1-2-12(6-13)10-35-22-16-9-29-31-20(16)27-11-28-22/h1-9,11H,10H2,(H,30,33)(H,27,28,29,31).
What are the key properties of N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 497.46 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).