N-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C20H21F3N6O3 — CID 154850028

IUPACN-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCNC(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)CCc1nc2c(cnn2C)c(=O)[nH]1
InChIInChI=1S/C20H21F3N6O3/c1-24-16(30)11-29(10-12-4-3-5-13(8-12)20(21,22)23)17(31)7-6-15-26-18-14(19(32)27-15)9-25-28(18)2/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,24,30)(H,26,27,32)
InChIKeyAOLNDAMABZYQNW-UHFFFAOYSA-N
MW450.42 g/mol
LogP1.38
Rot. Bonds7

About N-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

N-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 154850028) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is N-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID154850028
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC NameN-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCNC(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)CCc1nc2c(cnn2C)c(=O)[nH]1
InChIInChI=1S/C20H21F3N6O3/c1-24-16(30)11-29(10-12-4-3-5-13(8-12)20(21,22)23)17(31)7-6-15-26-18-14(19(32)27-15)9-25-28(18)2/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,24,30)(H,26,27,32)
InChIKeyAOLNDAMABZYQNW-UHFFFAOYSA-N
XLogP1.38
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of N-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 154850028) is N-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is CNC(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)CCc1nc2c(cnn2C)c(=O)[nH]1.
What is the InChIKey of N-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is AOLNDAMABZYQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-24-16(30)11-29(10-12-4-3-5-13(8-12)20(21,22)23)17(31)7-6-15-26-18-14(19(32)27-15)9-25-28(18)2/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,24,30)(H,26,27,32).
What are the key properties of N-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
N-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 450.42 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)-2-oxoethyl]-3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 154850028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).