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

C45H28Cl2F8N12O4 — CID 158644361

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

(E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid;methyl (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoate (PubChem CID 158644361) has the molecular formula C45H28Cl2F8N12O4 and a molecular weight of 1023.69 g/mol. Its IUPAC name is (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid;methyl (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid;methyl (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoate
• PubChem CID: 158644361
• Molecular Formula: C45H28Cl2F8N12O4
• Molecular Weight: 1023.69 g/mol
• Exact Mass: 1022.16
• IUPAC Name: (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid;methyl (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(C(F)(F)F)cn2)c1.O=C(O)/C=C/c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(C(F)(F)F)cn2)c1
• InChI: InChI=1S/C23H15ClF4N6O2.C22H13ClF4N6O2/c1-36-20(35)5-2-13-6-14(9-29-8-13)17-11-30-22(32-16-3-4-19(25)18(24)7-16)33-21(17)34-12-15(10-31-34)23(26,27)28;23-17-6-15(2-3-18(17)24)31-21-29-10-16(13-5-12(7-28-8-13)1-4-19(34)35)20(32-21)33-11-14(9-30-33)22(25,26)27/h2-12H,1H3,(H,30,32,33);1-11H,(H,34,35)(H,29,31,32)/b5-2+;4-1+
• InChIKey: IATXTMFSWNIQMM-GPYVHPKVSA-N
• XLogP: 10.84
• TPSA: 200.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.69
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid;methyl (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoate (CID 158644361) is (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid;methyl (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoate.

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

The canonical SMILES for (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid;methyl (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoate is COC(=O)/C=C/c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(C(F)(F)F)cn2)c1.O=C(O)/C=C/c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(C(F)(F)F)cn2)c1.

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

The InChIKey is IATXTMFSWNIQMM-GPYVHPKVSA-N. The full InChI is InChI=1S/C23H15ClF4N6O2.C22H13ClF4N6O2/c1-36-20(35)5-2-13-6-14(9-29-8-13)17-11-30-22(32-16-3-4-19(25)18(24)7-16)33-21(17)34-12-15(10-31-34)23(26,27)28;23-17-6-15(2-3-18(17)24)31-21-29-10-16(13-5-12(7-28-8-13)1-4-19(34)35)20(32-21)33-11-14(9-30-33)22(25,26)27/h2-12H,1H3,(H,30,32,33);1-11H,(H,34,35)(H,29,31,32)/b5-2+;4-1+.

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

(E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid;methyl (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoate has a molecular weight of 1023.69 g/mol, XLogP of 10.84, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid;methyl (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 158644361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).