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

C23H14ClF4N5O2 — CID 59353208

IUPAC(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H14ClF4N5O2/c24-17-11-15(5-6-18(17)25)30-22-29-12-16(14-3-1-2-13(10-14)4-7-20(34)35)21(31-22)33-9-8-19(32-33)23(26,27)28/h1-12H,(H,34,35)(H,29,30,31)/b7-4+
InChIKeyRZYPXIGRJRXPER-QPJJXVBHSA-N
MW503.84 g/mol
LogP5.98
Rot. Bonds6

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

(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59353208) has the molecular formula C23H14ClF4N5O2 and a molecular weight of 503.84 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID59353208
Molecular FormulaC23H14ClF4N5O2
Molecular Weight503.84 g/mol
Exact Mass503.08
IUPAC Name(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C23H14ClF4N5O2/c24-17-11-15(5-6-18(17)25)30-22-29-12-16(14-3-1-2-13(10-14)4-7-20(34)35)21(31-22)33-9-8-19(32-33)23(26,27)28/h1-12H,(H,34,35)(H,29,30,31)/b7-4+
InChIKeyRZYPXIGRJRXPER-QPJJXVBHSA-N
XLogP5.98
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.84
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59353208) is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is RZYPXIGRJRXPER-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H14ClF4N5O2/c24-17-11-15(5-6-18(17)25)30-22-29-12-16(14-3-1-2-13(10-14)4-7-20(34)35)21(31-22)33-9-8-19(32-33)23(26,27)28/h1-12H,(H,34,35)(H,29,30,31)/b7-4+.
What are the key properties of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 503.84 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59353208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).