3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid

C21H19FN6O3 — CID 121281847

IUPAC3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid
SMILESNC(=O)c1cccc(-c2ccc(NCC3(c4ncccc4F)CN(C(=O)O)C3)nn2)c1
InChIInChI=1S/C21H19FN6O3/c22-15-5-2-8-24-18(15)21(11-28(12-21)20(30)31)10-25-17-7-6-16(26-27-17)13-3-1-4-14(9-13)19(23)29/h1-9H,10-12H2,(H2,23,29)(H,25,27)(H,30,31)
InChIKeyIEYIXFIYLBNLMJ-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.12
Rot. Bonds6

About 3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid

3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid (PubChem CID 121281847) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid
PubChem CID121281847
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid
SMILESNC(=O)c1cccc(-c2ccc(NCC3(c4ncccc4F)CN(C(=O)O)C3)nn2)c1
InChIInChI=1S/C21H19FN6O3/c22-15-5-2-8-24-18(15)21(11-28(12-21)20(30)31)10-25-17-7-6-16(26-27-17)13-3-1-4-14(9-13)19(23)29/h1-9H,10-12H2,(H2,23,29)(H,25,27)(H,30,31)
InChIKeyIEYIXFIYLBNLMJ-UHFFFAOYSA-N
XLogP2.12
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid?
The IUPAC name of 3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid (CID 121281847) is 3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid is NC(=O)c1cccc(-c2ccc(NCC3(c4ncccc4F)CN(C(=O)O)C3)nn2)c1.
What is the InChIKey of 3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid?
The InChIKey is IEYIXFIYLBNLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c22-15-5-2-8-24-18(15)21(11-28(12-21)20(30)31)10-25-17-7-6-16(26-27-17)13-3-1-4-14(9-13)19(23)29/h1-9H,10-12H2,(H2,23,29)(H,25,27)(H,30,31).
What are the key properties of 3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid?
3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid has a molecular weight of 422.42 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-(3-carbamoylphenyl)pyridazin-3-yl]amino]methyl]-3-(3-fluoro-2-pyridinyl)azetidine-1-carboxylic acid is sourced from PubChem (CID 121281847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).