3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide

C25H24F2N6O3 — CID 174163037

IUPAC3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide
SMILESCNCCOc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)F)cc2)C(C)C3)cc1C#N
InChIInChI=1S/C25H24F2N6O3/c1-15-14-32-22(25(35)33(15)19-6-3-16(4-7-19)23(26)27)20(13-30-32)31-24(34)17-5-8-21(18(11-17)12-28)36-10-9-29-2/h3-8,11,13,15,23,29H,9-10,14H2,1-2H3,(H,31,34)
InChIKeyASXIPVOVAWESMB-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.59
Rot. Bonds8

About 3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide

3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide (PubChem CID 174163037) has the molecular formula C25H24F2N6O3 and a molecular weight of 494.50 g/mol. Its IUPAC name is 3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide.

Molecular Properties

Compound Name3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide
PubChem CID174163037
Molecular FormulaC25H24F2N6O3
Molecular Weight494.50 g/mol
Exact Mass494.19
IUPAC Name3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide
SMILESCNCCOc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)F)cc2)C(C)C3)cc1C#N
InChIInChI=1S/C25H24F2N6O3/c1-15-14-32-22(25(35)33(15)19-6-3-16(4-7-19)23(26)27)20(13-30-32)31-24(34)17-5-8-21(18(11-17)12-28)36-10-9-29-2/h3-8,11,13,15,23,29H,9-10,14H2,1-2H3,(H,31,34)
InChIKeyASXIPVOVAWESMB-UHFFFAOYSA-N
XLogP3.59
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide?
The IUPAC name of 3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide (CID 174163037) is 3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide.
What is the SMILES notation for 3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide?
The canonical SMILES for 3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide is CNCCOc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)F)cc2)C(C)C3)cc1C#N.
What is the InChIKey of 3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide?
The InChIKey is ASXIPVOVAWESMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3/c1-15-14-32-22(25(35)33(15)19-6-3-16(4-7-19)23(26)27)20(13-30-32)31-24(34)17-5-8-21(18(11-17)12-28)36-10-9-29-2/h3-8,11,13,15,23,29H,9-10,14H2,1-2H3,(H,31,34).
What are the key properties of 3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide?
3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide has a molecular weight of 494.50 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[5-[4-(difluoromethyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide is sourced from PubChem (CID 174163037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).