3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C44H40ClF8N13O5 — CID 143471047

About 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 143471047) has the molecular formula C44H40ClF8N13O5 and a molecular weight of 1018.33 g/mol. Its IUPAC name is 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• PubChem CID: 143471047
• Molecular Formula: C44H40ClF8N13O5
• Molecular Weight: 1018.33 g/mol
• Exact Mass: 1017.28
• IUPAC Name: 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
• SMILES: O=C(NNc1ncc(F)c(N2CCCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)cn1.O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1cc(Nc2cccc(C(F)(F)F)c2)cc(Cl)c1O
• InChI: InChI=1S/C22H19ClF4N6O3.C22H21F4N7O2/c23-16-10-14(29-13-3-1-2-12(8-13)22(25,26)27)9-15(18(16)34)20(35)31-32-21-28-11-17(24)19(30-21)33-4-6-36-7-5-33;23-17-13-28-21(30-19(17)33-7-2-9-35-10-8-33)32-31-20(34)18-6-5-16(12-27-18)29-15-4-1-3-14(11-15)22(24,25)26/h1-3,8-11,29,34H,4-7H2,(H,31,35)(H,28,30,32);1,3-6,11-13,29H,2,7-10H2,(H,31,34)(H,28,30,32)
• InChIKey: SVUGMMIUVDTEKI-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 215.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1018.33
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The IUPAC name of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 143471047) is 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

What is the SMILES notation for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The canonical SMILES for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)cn1.O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1cc(Nc2cccc(C(F)(F)F)c2)cc(Cl)c1O.

What is the InChIKey of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

The InChIKey is SVUGMMIUVDTEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N6O3.C22H21F4N7O2/c23-16-10-14(29-13-3-1-2-12(8-13)22(25,26)27)9-15(18(16)34)20(35)31-32-21-28-11-17(24)19(30-21)33-4-6-36-7-5-33;23-17-13-28-21(30-19(17)33-7-2-9-35-10-8-33)32-31-20(34)18-6-5-16(12-27-18)29-15-4-1-3-14(11-15)22(24,25)26/h1-3,8-11,29,34H,4-7H2,(H,31,35)(H,28,30,32);1,3-6,11-13,29H,2,7-10H2,(H,31,34)(H,28,30,32).

What are the key properties of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?

3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 1018.33 g/mol, XLogP of 8.09, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 143471047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).