2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one

C29H39FN6O2 — CID 126759513

About 2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one

2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one (PubChem CID 126759513) has the molecular formula C29H39FN6O2 and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one
• PubChem CID: 126759513
• Molecular Formula: C29H39FN6O2
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.31
• IUPAC Name: 2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one
• SMILES: CCCC(C)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1Cc2ccccc2C1=O
• InChI: InChI=1S/C29H39FN6O2/c1-6-11-29(5,30)24-12-23-26(33-32-24)28(3,4)18-36(23)25(37)17-34-14-19(2)31-13-21(34)16-35-15-20-9-7-8-10-22(20)27(35)38/h7-10,12,19,21,31H,6,11,13-18H2,1-5H3/t19-,21-,29?/m1/s1
• InChIKey: OQYJYJXXRGRBDW-QPEJYAHRSA-N
• XLogP: 3.40
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one?

The IUPAC name of 2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one (CID 126759513) is 2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one is CCCC(C)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1Cc2ccccc2C1=O.

What is the InChIKey of 2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one?

The InChIKey is OQYJYJXXRGRBDW-QPEJYAHRSA-N. The full InChI is InChI=1S/C29H39FN6O2/c1-6-11-29(5,30)24-12-23-26(33-32-24)28(3,4)18-36(23)25(37)17-34-14-19(2)31-13-21(34)16-35-15-20-9-7-8-10-22(20)27(35)38/h7-10,12,19,21,31H,6,11,13-18H2,1-5H3/t19-,21-,29?/m1/s1.

What are the key properties of 2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one?

2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one has a molecular weight of 522.67 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 126759513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).