4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid

C25H23ClF2N4O4 — CID 122682401

About 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid

4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid (PubChem CID 122682401) has the molecular formula C25H23ClF2N4O4 and a molecular weight of 516.93 g/mol. Its IUPAC name is 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid
• PubChem CID: 122682401
• Molecular Formula: C25H23ClF2N4O4
• Molecular Weight: 516.93 g/mol
• Exact Mass: 516.14
• IUPAC Name: 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid
• SMILES: C=C(C)c1c(Nc2ccnc(F)c2C(=O)O)cc(-c2cc(Cl)ccc2F)nc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H23ClF2N4O4/c1-12(2)19-18(30-16-8-9-29-21(28)20(16)23(33)34)11-17(14-10-13(26)6-7-15(14)27)31-22(19)32-24(35)36-25(3,4)5/h6-11H,1H2,2-5H3,(H,33,34)(H2,29,30,31,32,35)
• InChIKey: YLAHCWMERVBYBW-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.93
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid?

The IUPAC name of 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid (CID 122682401) is 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid.

What is the SMILES notation for 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid?

The canonical SMILES for 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid is C=C(C)c1c(Nc2ccnc(F)c2C(=O)O)cc(-c2cc(Cl)ccc2F)nc1NC(=O)OC(C)(C)C.

What is the InChIKey of 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid?

The InChIKey is YLAHCWMERVBYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O4/c1-12(2)19-18(30-16-8-9-29-21(28)20(16)23(33)34)11-17(14-10-13(26)6-7-15(14)27)31-22(19)32-24(35)36-25(3,4)5/h6-11H,1H2,2-5H3,(H,33,34)(H2,29,30,31,32,35).

What are the key properties of 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid?

4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid has a molecular weight of 516.93 g/mol, XLogP of 6.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 122682401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).