4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate

C41H24Cl2F8N12O4 — CID 157201197

About 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate

4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate (PubChem CID 157201197) has the molecular formula C41H24Cl2F8N12O4 and a molecular weight of 971.61 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate
• PubChem CID: 157201197
• Molecular Formula: C41H24Cl2F8N12O4
• Molecular Weight: 971.61 g/mol
• Exact Mass: 970.13
• IUPAC Name: 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1.O=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1
• InChI: InChI=1S/C21H13ClF4N6O2.C20H11ClF4N6O2/c1-34-19(33)16-8-11(4-6-27-16)13-10-28-20(29-12-2-3-15(23)14(22)9-12)30-18(13)32-7-5-17(31-32)21(24,25)26;21-13-8-11(1-2-14(13)22)28-19-27-9-12(10-3-5-26-15(7-10)18(32)33)17(29-19)31-6-4-16(30-31)20(23,24)25/h2-10H,1H3,(H,28,29,30);1-9H,(H,32,33)(H,27,28,29)
• InChIKey: AQUYCSMSHJIVLK-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 200.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.61
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate?

The IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate (CID 157201197) is 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate.

What is the SMILES notation for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate?

The canonical SMILES for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1.O=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1.

What is the InChIKey of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate?

The InChIKey is AQUYCSMSHJIVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N6O2.C20H11ClF4N6O2/c1-34-19(33)16-8-11(4-6-27-16)13-10-28-20(29-12-2-3-15(23)14(22)9-12)30-18(13)32-7-5-17(31-32)21(24,25)26;21-13-8-11(1-2-14(13)22)28-19-27-9-12(10-3-5-26-15(7-10)18(32)33)17(29-19)31-6-4-16(30-31)20(23,24)25/h2-10H,1H3,(H,28,29,30);1-9H,(H,32,33)(H,27,28,29).

What are the key properties of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate?

4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate has a molecular weight of 971.61 g/mol, XLogP of 10.04, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 157201197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).