ethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate

C27H24F3N5O2 — CID 59353197

IUPACethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C27H24F3N5O2/c1-4-37-24(36)9-8-19-6-5-7-20(15-19)22-16-31-26(32-21-13-17(2)12-18(3)14-21)33-25(22)35-11-10-23(34-35)27(28,29)30/h5-16H,4H2,1-3H3,(H,31,32,33)/b9-8+
InChIKeyIKLOHRLKEPZKNP-CMDGGOBGSA-N
MW507.52 g/mol
LogP6.28
Rot. Bonds7

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

ethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 59353197) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
PubChem CID59353197
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Nameethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C27H24F3N5O2/c1-4-37-24(36)9-8-19-6-5-7-20(15-19)22-16-31-26(32-21-13-17(2)12-18(3)14-21)33-25(22)35-11-10-23(34-35)27(28,29)30/h5-16H,4H2,1-3H3,(H,31,32,33)/b9-8+
InChIKeyIKLOHRLKEPZKNP-CMDGGOBGSA-N
XLogP6.28
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 56.28
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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Related Compounds

(E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353908
3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646670
(E)-3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353633
3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68647141
ethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354710
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-2-yl)pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59353625
(E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353678
(E)-3-[3-[2-(3,5-difluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353170
ethyl (E)-3-[3-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59353392
3-[3-[2-(3-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68647234
5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353743
3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646932

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate (CID 59353197) is ethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of ethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?
The InChIKey is IKLOHRLKEPZKNP-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-4-37-24(36)9-8-19-6-5-7-20(15-19)22-16-31-26(32-21-13-17(2)12-18(3)14-21)33-25(22)35-11-10-23(34-35)27(28,29)30/h5-16H,4H2,1-3H3,(H,31,32,33)/b9-8+.
What are the key properties of ethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 507.52 g/mol, XLogP of 6.28, 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-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 59353197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).