N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C28H29FN6O5S — CID 166738897

About N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 166738897) has the molecular formula C28H29FN6O5S and a molecular weight of 580.64 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 166738897
• Molecular Formula: C28H29FN6O5S
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.19
• IUPAC Name: N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2cn([C@@H]3CCN(S(=O)(=O)C4CC4)C3)c3c(=O)[nH]nc(N)c23)cc1
• InChI: InChI=1S/C28H29FN6O5S/c1-40-23-9-6-18(29)12-21(23)27(36)31-13-16-2-4-17(5-3-16)22-15-35(25-24(22)26(30)32-33-28(25)37)19-10-11-34(14-19)41(38,39)20-7-8-20/h2-6,9,12,15,19-20H,7-8,10-11,13-14H2,1H3,(H2,30,32)(H,31,36)(H,33,37)/t19-/m1/s1
• InChIKey: QKRULRCFZNEHFQ-LJQANCHMSA-N
• XLogP: 2.79
• TPSA: 152.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 166738897) is N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2cn([C@@H]3CCN(S(=O)(=O)C4CC4)C3)c3c(=O)[nH]nc(N)c23)cc1.

What is the InChIKey of N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is QKRULRCFZNEHFQ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29FN6O5S/c1-40-23-9-6-18(29)12-21(23)27(36)31-13-16-2-4-17(5-3-16)22-15-35(25-24(22)26(30)32-33-28(25)37)19-10-11-34(14-19)41(38,39)20-7-8-20/h2-6,9,12,15,19-20H,7-8,10-11,13-14H2,1H3,(H2,30,32)(H,31,36)(H,33,37)/t19-/m1/s1.

What are the key properties of N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 580.64 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 166738897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).