(2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide

C29H27N7O3 — CID 46837079

About (2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide

(2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide (PubChem CID 46837079) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is (2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide
• PubChem CID: 46837079
• Molecular Formula: C29H27N7O3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.22
• IUPAC Name: (2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide
• SMILES: N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCNC(=O)[C@@H]5CCCN5)cn4)c3)n2)c1
• InChI: InChI=1S/C29H27N7O3/c30-16-20-4-1-6-22(14-20)25-9-10-27(37)36(35-25)19-21-5-2-7-23(15-21)28-33-17-24(18-34-28)39-13-12-32-29(38)26-8-3-11-31-26/h1-2,4-7,9-10,14-15,17-18,26,31H,3,8,11-13,19H2,(H,32,38)/t26-/m0/s1
• InChIKey: KZKHSMCSYAPJEW-SANMLTNESA-N
• XLogP: 2.53
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide (CID 46837079) is (2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCNC(=O)[C@@H]5CCCN5)cn4)c3)n2)c1.

What is the InChIKey of (2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide?

The InChIKey is KZKHSMCSYAPJEW-SANMLTNESA-N. The full InChI is InChI=1S/C29H27N7O3/c30-16-20-4-1-6-22(14-20)25-9-10-27(37)36(35-25)19-21-5-2-7-23(15-21)28-33-17-24(18-34-28)39-13-12-32-29(38)26-8-3-11-31-26/h1-2,4-7,9-10,14-15,17-18,26,31H,3,8,11-13,19H2,(H,32,38)/t26-/m0/s1.

What are the key properties of (2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide?

(2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46837079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).