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

C22H14Cl2FN5O2 — CID 59353947

IUPAC(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(Cl)cn2)c1
InChIInChI=1S/C22H14Cl2FN5O2/c23-15-10-27-30(12-15)21-17(14-3-1-2-13(8-14)4-7-20(31)32)11-26-22(29-21)28-16-5-6-19(25)18(24)9-16/h1-12H,(H,31,32)(H,26,28,29)/b7-4+
InChIKeyKNFSMJNCJLIMDN-QPJJXVBHSA-N
MW470.29 g/mol
LogP5.62
Rot. Bonds6

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

(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59353947) has the molecular formula C22H14Cl2FN5O2 and a molecular weight of 470.29 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID59353947
Molecular FormulaC22H14Cl2FN5O2
Molecular Weight470.29 g/mol
Exact Mass469.05
IUPAC Name(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(Cl)cn2)c1
InChIInChI=1S/C22H14Cl2FN5O2/c23-15-10-27-30(12-15)21-17(14-3-1-2-13(8-14)4-7-20(31)32)11-26-22(29-21)28-16-5-6-19(25)18(24)9-16/h1-12H,(H,31,32)(H,26,28,29)/b7-4+
InChIKeyKNFSMJNCJLIMDN-QPJJXVBHSA-N
XLogP5.62
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.29
LogP ≤ 55.62
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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Related Compounds

(E)-3-[3-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]prop-2-enoic acid
CID 126474546
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
(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
(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
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353220
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
(E)-3-[3-[4-(benzotriazol-2-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353240
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353267
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353275
5-[2-(3-Chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353282

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59353947) is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-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-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(Cl)cn2)c1.
What is the InChIKey of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is KNFSMJNCJLIMDN-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H14Cl2FN5O2/c23-15-10-27-30(12-15)21-17(14-3-1-2-13(8-14)4-7-20(31)32)11-26-22(29-21)28-16-5-6-19(25)18(24)9-16/h1-12H,(H,31,32)(H,26,28,29)/b7-4+.
What are the key properties of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 470.29 g/mol, XLogP of 5.62, 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-(4-chloropyrazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59353947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).