N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid

C29H35ClF3N5O5 — CID 24962481

About N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid

N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid (PubChem CID 24962481) has the molecular formula C29H35ClF3N5O5 and a molecular weight of 626.08 g/mol. Its IUPAC name is N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 24962481
• Molecular Formula: C29H35ClF3N5O5
• Molecular Weight: 626.08 g/mol
• Exact Mass: 625.23
• IUPAC Name: N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid
• SMILES: COCCCC(=O)NCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34ClN5O3.C2HF3O2/c1-36-16-3-6-26(34)30-12-4-15-32-14-2-5-22(32)19-33-27(35)23-11-13-29-18-24(23)25(31-33)17-20-7-9-21(28)10-8-20;3-2(4,5)1(6)7/h7-11,13,18,22H,2-6,12,14-17,19H2,1H3,(H,30,34);(H,6,7)/t22-;/m1./s1
• InChIKey: ACDZNURJZUVBEF-VZYDHVRKSA-N
• XLogP: 4.07
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.08
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid (CID 24962481) is N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid is COCCCC(=O)NCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid?

The InChIKey is ACDZNURJZUVBEF-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H34ClN5O3.C2HF3O2/c1-36-16-3-6-26(34)30-12-4-15-32-14-2-5-22(32)19-33-27(35)23-11-13-29-18-24(23)25(31-33)17-20-7-9-21(28)10-8-20;3-2(4,5)1(6)7/h7-11,13,18,22H,2-6,12,14-17,19H2,1H3,(H,30,34);(H,6,7)/t22-;/m1./s1.

What are the key properties of N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid?

N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.08 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24962481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).