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

C29H22ClFN6O2 — CID 59353764

IUPACethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccccn3)cn2)c1
InChIInChI=1S/C29H22ClFN6O2/c1-2-39-27(38)12-9-19-6-5-7-20(14-19)23-17-33-29(35-22-10-11-25(31)24(30)15-22)36-28(23)37-18-21(16-34-37)26-8-3-4-13-32-26/h3-18H,2H2,1H3,(H,33,35,36)/b12-9+
InChIKeyKNPSTGUOQAUFKY-FMIVXFBMSA-N
MW540.99 g/mol
LogP6.50
Rot. Bonds8

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

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 59353764) has the molecular formula C29H22ClFN6O2 and a molecular weight of 540.99 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
PubChem CID59353764
Molecular FormulaC29H22ClFN6O2
Molecular Weight540.99 g/mol
Exact Mass540.15
IUPAC Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccccn3)cn2)c1
InChIInChI=1S/C29H22ClFN6O2/c1-2-39-27(38)12-9-19-6-5-7-20(14-19)23-17-33-29(35-22-10-11-25(31)24(30)15-22)36-28(23)37-18-21(16-34-37)26-8-3-4-13-32-26/h3-18H,2H2,1H3,(H,33,35,36)/b12-9+
InChIKeyKNPSTGUOQAUFKY-FMIVXFBMSA-N
XLogP6.50
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.99
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate (CID 59353764) is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-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-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccccn3)cn2)c1.
What is the InChIKey of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
The InChIKey is KNPSTGUOQAUFKY-FMIVXFBMSA-N. The full InChI is InChI=1S/C29H22ClFN6O2/c1-2-39-27(38)12-9-19-6-5-7-20(14-19)23-17-33-29(35-22-10-11-25(31)24(30)15-22)36-28(23)37-18-21(16-34-37)26-8-3-4-13-32-26/h3-18H,2H2,1H3,(H,33,35,36)/b12-9+.
What are the key properties of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 540.99 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 59353764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).