4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid

C20H22FN5O4 — CID 19419499

IUPAC4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)O)CC3)c(=O)n(C)n2)c(F)c1
InChIInChI=1S/C20H22FN5O4/c1-26-19(28)14(18(27)24-12-5-2-10(3-6-12)20(29)30)9-16(25-26)13-7-4-11(17(22)23)8-15(13)21/h4,7-10,12H,2-3,5-6H2,1H3,(H3,22,23)(H,24,27)(H,29,30)
InChIKeyHBNZDEMMUJCJQN-UHFFFAOYSA-N
MW415.43 g/mol
LogP1.24
Rot. Bonds5

About 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 19419499) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID19419499
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Name4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)O)CC3)c(=O)n(C)n2)c(F)c1
InChIInChI=1S/C20H22FN5O4/c1-26-19(28)14(18(27)24-12-5-2-10(3-6-12)20(29)30)9-16(25-26)13-7-4-11(17(22)23)8-15(13)21/h4,7-10,12H,2-3,5-6H2,1H3,(H3,22,23)(H,24,27)(H,29,30)
InChIKeyHBNZDEMMUJCJQN-UHFFFAOYSA-N
XLogP1.24
TPSA151.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 19419499) is 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid is [H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)O)CC3)c(=O)n(C)n2)c(F)c1.
What is the InChIKey of 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is HBNZDEMMUJCJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4/c1-26-19(28)14(18(27)24-12-5-2-10(3-6-12)20(29)30)9-16(25-26)13-7-4-11(17(22)23)8-15(13)21/h4,7-10,12H,2-3,5-6H2,1H3,(H3,22,23)(H,24,27)(H,29,30).
What are the key properties of 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 415.43 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19419499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).