(4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one

C29H39FN6O2 — CID 126759510

About (4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one

(4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one (PubChem CID 126759510) has the molecular formula C29H39FN6O2 and a molecular weight of 522.67 g/mol. Its IUPAC name is (4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
• PubChem CID: 126759510
• Molecular Formula: C29H39FN6O2
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.31
• IUPAC Name: (4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
• SMILES: Cc1cc(F)ccc1Cc1cc2c(nn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@@H](C)CC1=O
• InChI: InChI=1S/C29H39FN6O2/c1-18-8-26(37)35(13-18)15-24-12-31-20(3)14-34(24)16-27(38)36-17-29(4,5)28-25(36)11-23(32-33-28)10-21-6-7-22(30)9-19(21)2/h6-7,9,11,18,20,24,31H,8,10,12-17H2,1-5H3/t18-,20+,24+/m0/s1
• InChIKey: XPXIOTXHZXEDDQ-MFSJNOQSSA-N
• XLogP: 2.67
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one?

The IUPAC name of (4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one (CID 126759510) is (4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one.

What is the SMILES notation for (4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one?

The canonical SMILES for (4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one is Cc1cc(F)ccc1Cc1cc2c(nn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@@H](C)CC1=O.

What is the InChIKey of (4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one?

The InChIKey is XPXIOTXHZXEDDQ-MFSJNOQSSA-N. The full InChI is InChI=1S/C29H39FN6O2/c1-18-8-26(37)35(13-18)15-24-12-31-20(3)14-34(24)16-27(38)36-17-29(4,5)28-25(36)11-23(32-33-28)10-21-6-7-22(30)9-19(21)2/h6-7,9,11,18,20,24,31H,8,10,12-17H2,1-5H3/t18-,20+,24+/m0/s1.

What are the key properties of (4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one?

(4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one has a molecular weight of 522.67 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 126759510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).