3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane

C30H29F2N7O3 — CID 170713665

About 3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane

3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane (PubChem CID 170713665) has the molecular formula C30H29F2N7O3 and a molecular weight of 573.60 g/mol. Its IUPAC name is 3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane.

Molecular Properties

• Compound Name: 3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane
• PubChem CID: 170713665
• Molecular Formula: C30H29F2N7O3
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.23
• IUPAC Name: 3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane
• SMILES: CC.CNc1cc(C(F)(F)c2ccc(N3CCn4ncc(NC(=O)c5ccc(OC)c(C#N)c5)c4C3=O)cc2)ccn1
• InChI: InChI=1S/C28H23F2N7O3.C2H6/c1-32-24-14-20(9-10-33-24)28(29,30)19-4-6-21(7-5-19)36-11-12-37-25(27(36)39)22(16-34-37)35-26(38)17-3-8-23(40-2)18(13-17)15-31;1-2/h3-10,13-14,16H,11-12H2,1-2H3,(H,32,33)(H,35,38);1-2H3
• InChIKey: LZUPAVPENBUNJD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane?

The IUPAC name of 3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane (CID 170713665) is 3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane.

What is the SMILES notation for 3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane?

The canonical SMILES for 3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane is CC.CNc1cc(C(F)(F)c2ccc(N3CCn4ncc(NC(=O)c5ccc(OC)c(C#N)c5)c4C3=O)cc2)ccn1.

What is the InChIKey of 3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane?

The InChIKey is LZUPAVPENBUNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O3.C2H6/c1-32-24-14-20(9-10-33-24)28(29,30)19-4-6-21(7-5-19)36-11-12-37-25(27(36)39)22(16-34-37)35-26(38)17-3-8-23(40-2)18(13-17)15-31;1-2/h3-10,13-14,16H,11-12H2,1-2H3,(H,32,33)(H,35,38);1-2H3.

What are the key properties of 3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane?

3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane has a molecular weight of 573.60 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane is sourced from PubChem (CID 170713665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).