2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide

C17H16F2N6O3 — CID 134051729

IUPAC2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide
SMILESCNC(=O)C(NC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N6O3/c1-20-16(27)14(9-3-4-11(18)12(19)5-9)23-13(26)7-25-8-21-15-10(17(25)28)6-22-24(15)2/h3-6,8,14H,7H2,1-2H3,(H,20,27)(H,23,26)
InChIKeyPVNALIGQIKBPJI-UHFFFAOYSA-N
MW390.35 g/mol
LogP0.01
Rot. Bonds5

About 2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide

2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide (PubChem CID 134051729) has the molecular formula C17H16F2N6O3 and a molecular weight of 390.35 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide
PubChem CID134051729
Molecular FormulaC17H16F2N6O3
Molecular Weight390.35 g/mol
Exact Mass390.13
IUPAC Name2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide
SMILESCNC(=O)C(NC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N6O3/c1-20-16(27)14(9-3-4-11(18)12(19)5-9)23-13(26)7-25-8-21-15-10(17(25)28)6-22-24(15)2/h3-6,8,14H,7H2,1-2H3,(H,20,27)(H,23,26)
InChIKeyPVNALIGQIKBPJI-UHFFFAOYSA-N
XLogP0.01
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide?
The IUPAC name of 2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide (CID 134051729) is 2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide is CNC(=O)C(NC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide?
The InChIKey is PVNALIGQIKBPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O3/c1-20-16(27)14(9-3-4-11(18)12(19)5-9)23-13(26)7-25-8-21-15-10(17(25)28)6-22-24(15)2/h3-6,8,14H,7H2,1-2H3,(H,20,27)(H,23,26).
What are the key properties of 2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide?
2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide has a molecular weight of 390.35 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-methyl-2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]acetamide is sourced from PubChem (CID 134051729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).