(E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid

C23H15ClF4N6O3 — CID 59354593

About (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 59354593) has the molecular formula C23H15ClF4N6O3 and a molecular weight of 534.86 g/mol. Its IUPAC name is (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 59354593
• Molecular Formula: C23H15ClF4N6O3
• Molecular Weight: 534.86 g/mol
• Exact Mass: 534.08
• IUPAC Name: (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid
• SMILES: COc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1/C=C/C(=O)O
• InChI: InChI=1S/C23H15ClF4N6O3/c1-37-21-12(2-5-19(35)36)8-13(10-29-21)15-11-30-22(31-14-3-4-17(25)16(24)9-14)32-20(15)34-7-6-18(33-34)23(26,27)28/h2-11H,1H3,(H,35,36)(H,30,31,32)/b5-2+
• InChIKey: ZZTJFQMERHGBEI-GORDUTHDSA-N
• XLogP: 5.39
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.86
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid (CID 59354593) is (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid is COc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid?

The InChIKey is ZZTJFQMERHGBEI-GORDUTHDSA-N. The full InChI is InChI=1S/C23H15ClF4N6O3/c1-37-21-12(2-5-19(35)36)8-13(10-29-21)15-11-30-22(31-14-3-4-17(25)16(24)9-14)32-20(15)34-7-6-18(33-34)23(26,27)28/h2-11H,1H3,(H,35,36)(H,30,31,32)/b5-2+.

What are the key properties of (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid?

(E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 534.86 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 59354593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).