1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid

C30H28ClF3N6O4 — CID 44536915

IUPAC1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27ClN6O2.C2HF3O2/c29-26-25(34-15-13-30-14-16-34)18-31-35(27(26)36)19-20-5-4-8-24(17-20)33-28(37)32-23-11-9-22(10-12-23)21-6-2-1-3-7-21;3-2(4,5)1(6)7/h1-12,17-18,30H,13-16,19H2,(H2,32,33,37);(H,6,7)
InChIKeyDYBLTVDZKZPFBV-UHFFFAOYSA-N
MW629.04 g/mol
LogP5.30
Rot. Bonds6

About 1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid

1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44536915) has the molecular formula C30H28ClF3N6O4 and a molecular weight of 629.04 g/mol. Its IUPAC name is 1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID44536915
Molecular FormulaC30H28ClF3N6O4
Molecular Weight629.04 g/mol
Exact Mass628.18
IUPAC Name1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27ClN6O2.C2HF3O2/c29-26-25(34-15-13-30-14-16-34)18-31-35(27(26)36)19-20-5-4-8-24(17-20)33-28(37)32-23-11-9-22(10-12-23)21-6-2-1-3-7-21;3-2(4,5)1(6)7/h1-12,17-18,30H,13-16,19H2,(H2,32,33,37);(H,6,7)
InChIKeyDYBLTVDZKZPFBV-UHFFFAOYSA-N
XLogP5.30
TPSA128.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.04
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid (CID 44536915) is 1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(-c2ccccc2)cc1)Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is DYBLTVDZKZPFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2.C2HF3O2/c29-26-25(34-15-13-30-14-16-34)18-31-35(27(26)36)19-20-5-4-8-24(17-20)33-28(37)32-23-11-9-22(10-12-23)21-6-2-1-3-7-21;3-2(4,5)1(6)7/h1-12,17-18,30H,13-16,19H2,(H2,32,33,37);(H,6,7).
What are the key properties of 1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid?
1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 629.04 g/mol, XLogP of 5.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-3-(4-phenylphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).