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

C29H22ClFN6O2 — CID 59353376

IUPACethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccncc3)cn2)c1
InChIInChI=1S/C29H22ClFN6O2/c1-2-39-27(38)9-6-19-4-3-5-21(14-19)24-17-33-29(35-23-7-8-26(31)25(30)15-23)36-28(24)37-18-22(16-34-37)20-10-12-32-13-11-20/h3-18H,2H2,1H3,(H,33,35,36)/b9-6+
InChIKeyILPYTVJYQZARFT-RMKNXTFCSA-N
MW540.99 g/mol
LogP6.50
Rot. Bonds8

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

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 59353376) 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-4-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-4-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
PubChem CID59353376
Molecular FormulaC29H22ClFN6O2
Molecular Weight540.99 g/mol
Exact Mass540.15
IUPAC Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccncc3)cn2)c1
InChIInChI=1S/C29H22ClFN6O2/c1-2-39-27(38)9-6-19-4-3-5-21(14-19)24-17-33-29(35-23-7-8-26(31)25(30)15-23)36-28(24)37-18-22(16-34-37)20-10-12-32-13-11-20/h3-18H,2H2,1H3,(H,33,35,36)/b9-6+
InChIKeyILPYTVJYQZARFT-RMKNXTFCSA-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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Related Compounds

Ethyl 7-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969667
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate
CID 45274110
ethyl (E)-3-[3-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate
CID 45274111
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353167
(2e)-3-(3-{2-[(3,5-Difluorophenyl)amino]-4-[5-methyl-3-(trifluoromethyl)-1h-pyrazol-1-yl]pyrimidin-5-yl}phenyl)prop-2-enoic acid
CID 59353170
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353185
Methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carboxylate
CID 59353195
ethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59353197
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353207
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353208
ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59353224
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353238

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-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-4-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate (CID 59353376) is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-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-4-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-4-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccncc3)cn2)c1.
What is the InChIKey of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
The InChIKey is ILPYTVJYQZARFT-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H22ClFN6O2/c1-2-39-27(38)9-6-19-4-3-5-21(14-19)24-17-33-29(35-23-7-8-26(31)25(30)15-23)36-28(24)37-18-22(16-34-37)20-10-12-32-13-11-20/h3-18H,2H2,1H3,(H,33,35,36)/b9-6+.
What are the key properties of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-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-4-ylpyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 59353376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).