N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid

C31H29ClF3N5O4 — CID 44536545

About N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid

N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536545) has the molecular formula C31H29ClF3N5O4 and a molecular weight of 628.05 g/mol. Its IUPAC name is N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536545
• Molecular Formula: C31H29ClF3N5O4
• Molecular Weight: 628.05 g/mol
• Exact Mass: 627.19
• IUPAC Name: N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(Cn2nc(Cl)c(N3CCCNCC3)cc2=O)cc1)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H28ClN5O2.C2HF3O2/c30-28-26(34-17-4-15-31-16-18-34)19-27(36)35(33-28)20-21-7-13-25(14-8-21)32-29(37)24-11-9-23(10-12-24)22-5-2-1-3-6-22;3-2(4,5)1(6)7/h1-3,5-14,19,31H,4,15-18,20H2,(H,32,37);(H,6,7)
• InChIKey: HQAQOFXHYRZXSP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.05
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid (CID 44536545) is N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(Cn2nc(Cl)c(N3CCCNCC3)cc2=O)cc1)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is HQAQOFXHYRZXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O2.C2HF3O2/c30-28-26(34-17-4-15-31-16-18-34)19-27(36)35(33-28)20-21-7-13-25(14-8-21)32-29(37)24-11-9-23(10-12-24)22-5-2-1-3-6-22;3-2(4,5)1(6)7/h1-3,5-14,19,31H,4,15-18,20H2,(H,32,37);(H,6,7).

What are the key properties of N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid?

N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 628.05 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).