2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C20H14F2N6O2 — CID 178058753

IUPAC2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(-n3cc4cc(F)c(F)cc4n3)c(C)n(CC#N)c2=O)c1
InChIInChI=1S/C20H14F2N6O2/c1-11-5-14(9-24-8-11)28-19(29)18(12(2)26(4-3-23)20(28)30)27-10-13-6-15(21)16(22)7-17(13)25-27/h5-10H,4H2,1-2H3
InChIKeySZEWQNVLJSMKAR-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.15
Rot. Bonds3

About 2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 178058753) has the molecular formula C20H14F2N6O2 and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID178058753
Molecular FormulaC20H14F2N6O2
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(-n3cc4cc(F)c(F)cc4n3)c(C)n(CC#N)c2=O)c1
InChIInChI=1S/C20H14F2N6O2/c1-11-5-14(9-24-8-11)28-19(29)18(12(2)26(4-3-23)20(28)30)27-10-13-6-15(21)16(22)7-17(13)25-27/h5-10H,4H2,1-2H3
InChIKeySZEWQNVLJSMKAR-UHFFFAOYSA-N
XLogP2.15
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 178058753) is 2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(-n3cc4cc(F)c(F)cc4n3)c(C)n(CC#N)c2=O)c1.
What is the InChIKey of 2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is SZEWQNVLJSMKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6O2/c1-11-5-14(9-24-8-11)28-19(29)18(12(2)26(4-3-23)20(28)30)27-10-13-6-15(21)16(22)7-17(13)25-27/h5-10H,4H2,1-2H3.
What are the key properties of 2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 408.37 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 178058753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).