[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid

C21H19FN4O2 — CID 121439156

IUPAC[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid
SMILESNc1cc(-c2ccccc2)c(-c2ccc(C3(NC(=O)O)CC(F)C3)cc2)nn1
InChIInChI=1S/C21H19FN4O2/c22-16-11-21(12-16,24-20(27)28)15-8-6-14(7-9-15)19-17(10-18(23)25-26-19)13-4-2-1-3-5-13/h1-10,16,24H,11-12H2,(H2,23,25)(H,27,28)
InChIKeyKTGMUFLNVDVVAL-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.99
Rot. Bonds4

About [1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid

[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid (PubChem CID 121439156) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is [1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid
PubChem CID121439156
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid
SMILESNc1cc(-c2ccccc2)c(-c2ccc(C3(NC(=O)O)CC(F)C3)cc2)nn1
InChIInChI=1S/C21H19FN4O2/c22-16-11-21(12-16,24-20(27)28)15-8-6-14(7-9-15)19-17(10-18(23)25-26-19)13-4-2-1-3-5-13/h1-10,16,24H,11-12H2,(H2,23,25)(H,27,28)
InChIKeyKTGMUFLNVDVVAL-UHFFFAOYSA-N
XLogP3.99
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid?
The IUPAC name of [1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid (CID 121439156) is [1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid is Nc1cc(-c2ccccc2)c(-c2ccc(C3(NC(=O)O)CC(F)C3)cc2)nn1.
What is the InChIKey of [1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid?
The InChIKey is KTGMUFLNVDVVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-16-11-21(12-16,24-20(27)28)15-8-6-14(7-9-15)19-17(10-18(23)25-26-19)13-4-2-1-3-5-13/h1-10,16,24H,11-12H2,(H2,23,25)(H,27,28).
What are the key properties of [1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid?
[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid has a molecular weight of 378.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamic acid is sourced from PubChem (CID 121439156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).