4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid

C21H17F3N4O2 — CID 67453651

IUPAC4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(F)c(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1
InChIInChI=1S/C21H17F3N4O2/c22-13-9-21(10-13,19-16(24)2-1-7-25-19)11-26-18-6-5-17(27-28-18)14-8-12(20(29)30)3-4-15(14)23/h1-8,13H,9-11H2,(H,26,28)(H,29,30)
InChIKeyBGKNZTCESAGKSM-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.00
Rot. Bonds6

About 4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid

4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid (PubChem CID 67453651) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid
PubChem CID67453651
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(F)c(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1
InChIInChI=1S/C21H17F3N4O2/c22-13-9-21(10-13,19-16(24)2-1-7-25-19)11-26-18-6-5-17(27-28-18)14-8-12(20(29)30)3-4-15(14)23/h1-8,13H,9-11H2,(H,26,28)(H,29,30)
InChIKeyBGKNZTCESAGKSM-UHFFFAOYSA-N
XLogP4.00
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid with MolForge

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Related Compounds

2-fluoro-5-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzamide
CID 121281954
3-chloro-5-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzamide
CID 67451168
6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine
CID 121285998
N-[4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-[(3R)-pyrrolidin-3-yl]formamide
CID 141481024
3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide
CID 136510325
bis(N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-(3-isocyanophenyl)pyridazin-3-amine);methane
CID 158601643
methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate
CID 70974953
N-cyclobutyl-4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]benzamide
CID 126545825
N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide
CID 89420539
4-fluoro-3-[6-[(3-fluoro-1-pyridin-2-ylcyclobutyl)methylamino]pyridazin-3-yl]benzenesulfonamide
CID 121281912
3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-(hydroxymethyl)benzamide
CID 67460243
N-(1-acetylazetidin-3-yl)-N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]formamide
CID 141481010

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid?
The IUPAC name of 4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid (CID 67453651) is 4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid is O=C(O)c1ccc(F)c(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1.
What is the InChIKey of 4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid?
The InChIKey is BGKNZTCESAGKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c22-13-9-21(10-13,19-16(24)2-1-7-25-19)11-26-18-6-5-17(27-28-18)14-8-12(20(29)30)3-4-15(14)23/h1-8,13H,9-11H2,(H,26,28)(H,29,30).
What are the key properties of 4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid?
4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid has a molecular weight of 414.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid is sourced from PubChem (CID 67453651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).