N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide

C28H30FN7O3 — CID 134355171

About N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide

N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 134355171) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 134355171
• Molecular Formula: C28H30FN7O3
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.24
• IUPAC Name: N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide
• SMILES: CN1CCn2nc(Nc3cc(-c4ccc(F)c(CNC(=O)c5ccc(C(C)(C)O)cc5)c4)n[nH]c3=O)cc2C1
• InChI: InChI=1S/C28H30FN7O3/c1-28(2,39)20-7-4-17(5-8-20)26(37)30-15-19-12-18(6-9-22(19)29)23-14-24(27(38)33-32-23)31-25-13-21-16-35(3)10-11-36(21)34-25/h4-9,12-14,39H,10-11,15-16H2,1-3H3,(H,30,37)(H,33,38)(H,31,32,34)
• InChIKey: JSFFLDQXPCQOHZ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 128.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide?

The IUPAC name of N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide (CID 134355171) is N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide.

What is the SMILES notation for N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide?

The canonical SMILES for N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide is CN1CCn2nc(Nc3cc(-c4ccc(F)c(CNC(=O)c5ccc(C(C)(C)O)cc5)c4)n[nH]c3=O)cc2C1.

What is the InChIKey of N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide?

The InChIKey is JSFFLDQXPCQOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-28(2,39)20-7-4-17(5-8-20)26(37)30-15-19-12-18(6-9-22(19)29)23-14-24(27(38)33-32-23)31-25-13-21-16-35(3)10-11-36(21)34-25/h4-9,12-14,39H,10-11,15-16H2,1-3H3,(H,30,37)(H,33,38)(H,31,32,34).

What are the key properties of N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide?

N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 531.59 g/mol, XLogP of 3.12, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 134355171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).