N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide

C20H16F3N5O2S — CID 40908619

IUPACN-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21)c1cccs1
InChIInChI=1S/C20H16F3N5O2S/c21-20(22,23)14-4-1-3-13(9-14)11-27-12-25-17-15(19(27)30)10-26-28(17)7-6-24-18(29)16-5-2-8-31-16/h1-5,8-10,12H,6-7,11H2,(H,24,29)
InChIKeyGOOAGIDUSOETPL-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.15
Rot. Bonds6

About N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide

N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide (PubChem CID 40908619) has the molecular formula C20H16F3N5O2S and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide
PubChem CID40908619
Molecular FormulaC20H16F3N5O2S
Molecular Weight447.44 g/mol
Exact Mass447.10
IUPAC NameN-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21)c1cccs1
InChIInChI=1S/C20H16F3N5O2S/c21-20(22,23)14-4-1-3-13(9-14)11-27-12-25-17-15(19(27)30)10-26-28(17)7-6-24-18(29)16-5-2-8-31-16/h1-5,8-10,12H,6-7,11H2,(H,24,29)
InChIKeyGOOAGIDUSOETPL-UHFFFAOYSA-N
XLogP3.15
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide (CID 40908619) is N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide is O=C(NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21)c1cccs1.
What is the InChIKey of N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is GOOAGIDUSOETPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2S/c21-20(22,23)14-4-1-3-13(9-14)11-27-12-25-17-15(19(27)30)10-26-28(17)7-6-24-18(29)16-5-2-8-31-16/h1-5,8-10,12H,6-7,11H2,(H,24,29).
What are the key properties of N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide?
N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 40908619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).