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

C26H20ClF4N5O2 — CID 59353775

IUPACethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C26H20ClF4N5O2/c1-3-38-23(37)10-7-16-5-4-6-17(12-16)19-14-32-25(33-18-8-9-21(28)20(27)13-18)34-24(19)36-15(2)11-22(35-36)26(29,30)31/h4-14H,3H2,1-2H3,(H,32,33,34)/b10-7+
InChIKeySAOKFVAZLBHTDF-JXMROGBWSA-N
MW545.92 g/mol
LogP6.77
Rot. Bonds7

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

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 59353775) has the molecular formula C26H20ClF4N5O2 and a molecular weight of 545.92 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
PubChem CID59353775
Molecular FormulaC26H20ClF4N5O2
Molecular Weight545.92 g/mol
Exact Mass545.12
IUPAC Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C26H20ClF4N5O2/c1-3-38-23(37)10-7-16-5-4-6-17(12-16)19-14-32-25(33-18-8-9-21(28)20(27)13-18)34-24(19)36-15(2)11-22(35-36)26(29,30)31/h4-14H,3H2,1-2H3,(H,32,33,34)/b10-7+
InChIKeySAOKFVAZLBHTDF-JXMROGBWSA-N
XLogP6.77
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.92
LogP ≤ 56.77
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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate (CID 59353775) is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)c1.
What is the InChIKey of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?
The InChIKey is SAOKFVAZLBHTDF-JXMROGBWSA-N. The full InChI is InChI=1S/C26H20ClF4N5O2/c1-3-38-23(37)10-7-16-5-4-6-17(12-16)19-14-32-25(33-18-8-9-21(28)20(27)13-18)34-24(19)36-15(2)11-22(35-36)26(29,30)31/h4-14H,3H2,1-2H3,(H,32,33,34)/b10-7+.
What are the key properties of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 545.92 g/mol, XLogP of 6.77, 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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 59353775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).