5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide

C20H17F3IN7O2 — CID 71086002

About 5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide

5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide (PubChem CID 71086002) has the molecular formula C20H17F3IN7O2 and a molecular weight of 571.30 g/mol. Its IUPAC name is 5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: 5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide
• PubChem CID: 71086002
• Molecular Formula: C20H17F3IN7O2
• Molecular Weight: 571.30 g/mol
• Exact Mass: 571.04
• IUPAC Name: 5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide
• SMILES: CC(=O)CNc1nc(NNC(=O)c2ccc(Nc3cccc(C(F)(F)I)c3)cn2)ncc1F
• InChI: InChI=1S/C20H17F3IN7O2/c1-11(32)8-26-17-15(21)10-27-19(29-17)31-30-18(33)16-6-5-14(9-25-16)28-13-4-2-3-12(7-13)20(22,23)24/h2-7,9-10,28H,8H2,1H3,(H,30,33)(H2,26,27,29,31)
• InChIKey: IKJYDKYEXVMPEX-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 120.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.30
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide?

The IUPAC name of 5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide (CID 71086002) is 5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide.

What is the SMILES notation for 5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide?

The canonical SMILES for 5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide is CC(=O)CNc1nc(NNC(=O)c2ccc(Nc3cccc(C(F)(F)I)c3)cn2)ncc1F.

What is the InChIKey of 5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide?

The InChIKey is IKJYDKYEXVMPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3IN7O2/c1-11(32)8-26-17-15(21)10-27-19(29-17)31-30-18(33)16-6-5-14(9-25-16)28-13-4-2-3-12(7-13)20(22,23)24/h2-7,9-10,28H,8H2,1H3,(H,30,33)(H2,26,27,29,31).

What are the key properties of 5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide?

5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide has a molecular weight of 571.30 g/mol, XLogP of 4.00, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[difluoro(iodo)methyl]anilino]-N'-[5-fluoro-4-(2-oxopropylamino)pyrimidin-2-yl]pyridine-2-carbohydrazide is sourced from PubChem (CID 71086002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).