[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate

C26H22FN5O3 — CID 6417493

IUPAC[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate
SMILESNC(CC(=O)Oc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1)c1ccccc1F
InChIInChI=1S/C26H22FN5O3/c27-19-11-5-4-10-18(19)20(28)16-25(33)35-23-13-7-6-12-22(23)29-26(34)30-24-15-14-21(31-32-24)17-8-2-1-3-9-17/h1-15,20H,16,28H2,(H2,29,30,32,34)
InChIKeyZMCZGMQLTORFKN-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.92
Rot. Bonds7

About [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate

[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate (PubChem CID 6417493) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Name[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate
PubChem CID6417493
Molecular FormulaC26H22FN5O3
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC Name[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate
SMILESNC(CC(=O)Oc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1)c1ccccc1F
InChIInChI=1S/C26H22FN5O3/c27-19-11-5-4-10-18(19)20(28)16-25(33)35-23-13-7-6-12-22(23)29-26(34)30-24-15-14-21(31-32-24)17-8-2-1-3-9-17/h1-15,20H,16,28H2,(H2,29,30,32,34)
InChIKeyZMCZGMQLTORFKN-UHFFFAOYSA-N
XLogP4.92
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate
CID 6417465
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(3-fluorophenyl)propanoate
CID 6417494
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
CID 6417506
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate
CID 6417715
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate
CID 6417801
2-amino-2-phenyl-N-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenoxy]acetamide
CID 6417496
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate
CID 6417637
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
CID 6417770
[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
CID 6841216
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
ethyl N-(6-phenylpyridazin-3-yl)carbamate
CID 59867445
1-[2-[[3-(carbamoylamino)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417633

Frequently Asked Questions

What is the IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate?
The IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate (CID 6417493) is [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate.
What is the SMILES notation for [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate?
The canonical SMILES for [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate is NC(CC(=O)Oc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1)c1ccccc1F.
What is the InChIKey of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate?
The InChIKey is ZMCZGMQLTORFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3/c27-19-11-5-4-10-18(19)20(28)16-25(33)35-23-13-7-6-12-22(23)29-26(34)30-24-15-14-21(31-32-24)17-8-2-1-3-9-17/h1-15,20H,16,28H2,(H2,29,30,32,34).
What are the key properties of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate?
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate has a molecular weight of 471.49 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 6417493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).