ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate

C24H18Cl2FN5O2 — CID 59353885

IUPACethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(Cl)cn2)c1
InChIInChI=1S/C24H18Cl2FN5O2/c1-2-34-22(33)9-6-15-4-3-5-16(10-15)19-13-28-24(30-18-7-8-21(27)20(26)11-18)31-23(19)32-14-17(25)12-29-32/h3-14H,2H2,1H3,(H,28,30,31)/b9-6+
InChIKeyRKDFSBAHRCCMAM-RMKNXTFCSA-N
MW498.35 g/mol
LogP6.10
Rot. Bonds7

About ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 59353885) has the molecular formula C24H18Cl2FN5O2 and a molecular weight of 498.35 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
PubChem CID59353885
Molecular FormulaC24H18Cl2FN5O2
Molecular Weight498.35 g/mol
Exact Mass497.08
IUPAC Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(Cl)cn2)c1
InChIInChI=1S/C24H18Cl2FN5O2/c1-2-34-22(33)9-6-15-4-3-5-16(10-15)19-13-28-24(30-18-7-8-21(27)20(26)11-18)31-23(19)32-14-17(25)12-29-32/h3-14H,2H2,1H3,(H,28,30,31)/b9-6+
InChIKeyRKDFSBAHRCCMAM-RMKNXTFCSA-N
XLogP6.10
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate (CID 59353885) is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(Cl)cn2)c1.
What is the InChIKey of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
The InChIKey is RKDFSBAHRCCMAM-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H18Cl2FN5O2/c1-2-34-22(33)9-6-15-4-3-5-16(10-15)19-13-28-24(30-18-7-8-21(27)20(26)11-18)31-23(19)32-14-17(25)12-29-32/h3-14H,2H2,1H3,(H,28,30,31)/b9-6+.
What are the key properties of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 498.35 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 59353885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).