methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate

C21H20F2N4O2 — CID 126725379

IUPACmethyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)c1
InChIInChI=1S/C21H20F2N4O2/c1-29-21(28)15-5-2-4-14(12-15)18-7-8-20(27-26-18)25-11-9-16(22)13-19-17(23)6-3-10-24-19/h2-8,10,12,16H,9,11,13H2,1H3,(H,25,27)/t16-/m0/s1
InChIKeyTYCUDHNHGDDIQN-INIZCTEOSA-N
MW398.41 g/mol
LogP3.85
Rot. Bonds8

About methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate

methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate (PubChem CID 126725379) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate
PubChem CID126725379
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Namemethyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)c1
InChIInChI=1S/C21H20F2N4O2/c1-29-21(28)15-5-2-4-14(12-15)18-7-8-20(27-26-18)25-11-9-16(22)13-19-17(23)6-3-10-24-19/h2-8,10,12,16H,9,11,13H2,1H3,(H,25,27)/t16-/m0/s1
InChIKeyTYCUDHNHGDDIQN-INIZCTEOSA-N
XLogP3.85
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate?
The IUPAC name of methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate (CID 126725379) is methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate.
What is the SMILES notation for methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate?
The canonical SMILES for methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate is COC(=O)c1cccc(-c2ccc(NCC[C@H](F)Cc3ncccc3F)nn2)c1.
What is the InChIKey of methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate?
The InChIKey is TYCUDHNHGDDIQN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-29-21(28)15-5-2-4-14(12-15)18-7-8-20(27-26-18)25-11-9-16(22)13-19-17(23)6-3-10-24-19/h2-8,10,12,16H,9,11,13H2,1H3,(H,25,27)/t16-/m0/s1.
What are the key properties of methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate?
methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate has a molecular weight of 398.41 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[[(3S)-3-fluoro-4-(3-fluoro-2-pyridinyl)butyl]amino]pyridazin-3-yl]benzoate is sourced from PubChem (CID 126725379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).