[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate

C43H30Cl2F8N12O5 — CID 160875731

About [5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate

[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (PubChem CID 160875731) has the molecular formula C43H30Cl2F8N12O5 and a molecular weight of 1017.68 g/mol. Its IUPAC name is [5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

• Compound Name: [5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
• PubChem CID: 160875731
• Molecular Formula: C43H30Cl2F8N12O5
• Molecular Weight: 1017.68 g/mol
• Exact Mass: 1016.17
• IUPAC Name: [5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
• SMILES: COC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC.COc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1CO
• InChI: InChI=1S/C22H15ClF4N6O3.C21H15ClF4N6O2/c1-35-19-13(20(34)36-2)7-11(9-28-19)14-10-29-21(30-12-3-4-16(24)15(23)8-12)31-18(14)33-6-5-17(32-33)22(25,26)27;1-34-19-12(10-33)6-11(8-27-19)14-9-28-20(29-13-2-3-16(23)15(22)7-13)30-18(14)32-5-4-17(31-32)21(24,25)26/h3-10H,1-2H3,(H,29,30,31);2-9,33H,10H2,1H3,(H,28,29,30)
• InChIKey: SMJCYPDTMLXVAK-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 202.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.68
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?

The IUPAC name of [5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (CID 160875731) is [5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

What is the SMILES notation for [5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?

The canonical SMILES for [5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC.COc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1CO.

What is the InChIKey of [5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?

The InChIKey is SMJCYPDTMLXVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N6O3.C21H15ClF4N6O2/c1-35-19-13(20(34)36-2)7-11(9-28-19)14-10-29-21(30-12-3-4-16(24)15(23)8-12)31-18(14)33-6-5-17(32-33)22(25,26)27;1-34-19-12(10-33)6-11(8-27-19)14-9-28-20(29-13-2-3-16(23)15(22)7-13)30-18(14)32-5-4-17(31-32)21(24,25)26/h3-10H,1-2H3,(H,29,30,31);2-9,33H,10H2,1H3,(H,28,29,30).

What are the key properties of [5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?

[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate has a molecular weight of 1017.68 g/mol, XLogP of 9.85, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 160875731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).