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

C31H28F2N6O3 — CID 170713102

IUPAC3-cyano-N-[(6S)-5-[4-[difluoro(phenyl)methyl]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)c4ccccc4)cc2)[C@@H](C)C3)cc1C#N
InChIInChI=1S/C31H28F2N6O3/c1-20-19-38-28(26(18-36-38)37-29(40)21-8-13-27(22(16-21)17-34)42-15-14-35-2)30(41)39(20)25-11-9-24(10-12-25)31(32,33)23-6-4-3-5-7-23/h3-13,16,18,20,35H,14-15,19H2,1-2H3,(H,37,40)/t20-/m0/s1
InChIKeyJKMGSPDNTHYFGV-FQEVSTJZSA-N
MW570.60 g/mol
LogP4.79
Rot. Bonds9

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

3-cyano-N-[(6S)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide (PubChem CID 170713102) has the molecular formula C31H28F2N6O3 and a molecular weight of 570.60 g/mol. Its IUPAC name is 3-cyano-N-[(6S)-5-[4-[difluoro(phenyl)methyl]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-[(6S)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide
PubChem CID170713102
Molecular FormulaC31H28F2N6O3
Molecular Weight570.60 g/mol
Exact Mass570.22
IUPAC Name3-cyano-N-[(6S)-5-[4-[difluoro(phenyl)methyl]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)c4ccccc4)cc2)[C@@H](C)C3)cc1C#N
InChIInChI=1S/C31H28F2N6O3/c1-20-19-38-28(26(18-36-38)37-29(40)21-8-13-27(22(16-21)17-34)42-15-14-35-2)30(41)39(20)25-11-9-24(10-12-25)31(32,33)23-6-4-3-5-7-23/h3-13,16,18,20,35H,14-15,19H2,1-2H3,(H,37,40)/t20-/m0/s1
InChIKeyJKMGSPDNTHYFGV-FQEVSTJZSA-N
XLogP4.79
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 54.79
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-[(6S)-5-[4-[difluoro(phenyl)methyl]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-[(6S)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide (CID 170713102) is 3-cyano-N-[(6S)-5-[4-[difluoro(phenyl)methyl]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-[(6S)-5-[4-[difluoro(phenyl)methyl]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-[(6S)-5-[4-[difluoro(phenyl)methyl]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)c4ccccc4)cc2)[C@@H](C)C3)cc1C#N.
What is the InChIKey of 3-cyano-N-[(6S)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide?
The InChIKey is JKMGSPDNTHYFGV-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H28F2N6O3/c1-20-19-38-28(26(18-36-38)37-29(40)21-8-13-27(22(16-21)17-34)42-15-14-35-2)30(41)39(20)25-11-9-24(10-12-25)31(32,33)23-6-4-3-5-7-23/h3-13,16,18,20,35H,14-15,19H2,1-2H3,(H,37,40)/t20-/m0/s1.
What are the key properties of 3-cyano-N-[(6S)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide?
3-cyano-N-[(6S)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide has a molecular weight of 570.60 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(6S)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-[2-(methylamino)ethoxy]benzamide is sourced from PubChem (CID 170713102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).