7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one

C29H27N5O5S — CID 69159624

About 7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one

7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one (PubChem CID 69159624) has the molecular formula C29H27N5O5S and a molecular weight of 557.63 g/mol. Its IUPAC name is 7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one.

Molecular Properties

• Compound Name: 7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
• PubChem CID: 69159624
• Molecular Formula: C29H27N5O5S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.17
• IUPAC Name: 7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
• SMILES: CCS(=O)(=O)c1ccc(N2CC[C@H](O)C2)cc1-n1nc(-c2cc(C)cc(-c3cnco3)c2)c2cccnc2c1=O
• InChI: InChI=1S/C29H27N5O5S/c1-3-40(37,38)26-7-6-21(33-10-8-22(35)16-33)14-24(26)34-29(36)28-23(5-4-9-31-28)27(32-34)20-12-18(2)11-19(13-20)25-15-30-17-39-25/h4-7,9,11-15,17,22,35H,3,8,10,16H2,1-2H3/t22-/m0/s1
• InChIKey: XPIYFTKLJHYUEJ-QFIPXVFZSA-N
• XLogP: 3.78
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?

The IUPAC name of 7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one (CID 69159624) is 7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one.

What is the SMILES notation for 7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?

The canonical SMILES for 7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one is CCS(=O)(=O)c1ccc(N2CC[C@H](O)C2)cc1-n1nc(-c2cc(C)cc(-c3cnco3)c2)c2cccnc2c1=O.

What is the InChIKey of 7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?

The InChIKey is XPIYFTKLJHYUEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H27N5O5S/c1-3-40(37,38)26-7-6-21(33-10-8-22(35)16-33)14-24(26)34-29(36)28-23(5-4-9-31-28)27(32-34)20-12-18(2)11-19(13-20)25-15-30-17-39-25/h4-7,9,11-15,17,22,35H,3,8,10,16H2,1-2H3/t22-/m0/s1.

What are the key properties of 7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?

7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one has a molecular weight of 557.63 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one is sourced from PubChem (CID 69159624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).