(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide

C25H20F6N4O3S — CID 130197691

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESCC1CN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)C1
InChIInChI=1S/C25H20F6N4O3S/c1-14-12-35(13-14)39(37,38)20-4-2-3-15(9-20)21(22(32)36)11-19-5-6-33-23(34-19)16-7-17(24(26,27)28)10-18(8-16)25(29,30)31/h2-11,14H,12-13H2,1H3,(H2,32,36)/b21-11+
InChIKeySAZKMAZLRVKZPW-SRZZPIQSSA-N
MW570.52 g/mol
LogP4.85
Rot. Bonds6

About (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide (PubChem CID 130197691) has the molecular formula C25H20F6N4O3S and a molecular weight of 570.52 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide
PubChem CID130197691
Molecular FormulaC25H20F6N4O3S
Molecular Weight570.52 g/mol
Exact Mass570.12
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESCC1CN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)C1
InChIInChI=1S/C25H20F6N4O3S/c1-14-12-35(13-14)39(37,38)20-4-2-3-15(9-20)21(22(32)36)11-19-5-6-33-23(34-19)16-7-17(24(26,27)28)10-18(8-16)25(29,30)31/h2-11,14H,12-13H2,1H3,(H2,32,36)/b21-11+
InChIKeySAZKMAZLRVKZPW-SRZZPIQSSA-N
XLogP4.85
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-phenylprop-2-enamide
CID 130176995
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3,3-difluoroazetidin-1-yl)sulfanylphenyl]prop-2-enamide
CID 145347121
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide
CID 145347133
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(5-chloro-3-pyridinyl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(2-chloropyrimidin-5-yl)but-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(6-fluoro-2-pyridinyl)but-3-en-2-one;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyridin-4-ylbut-3-en-2-one
CID 158279134
(E)-3-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-isoquinolin-4-ylprop-2-enamide
CID 159983520
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-fluorophenyl)but-3-en-2-one
CID 158588282
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
(Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 130197670
1-[3-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 121069583

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide (CID 130197691) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide is CC1CN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)C1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide?
The InChIKey is SAZKMAZLRVKZPW-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H20F6N4O3S/c1-14-12-35(13-14)39(37,38)20-4-2-3-15(9-20)21(22(32)36)11-19-5-6-33-23(34-19)16-7-17(24(26,27)28)10-18(8-16)25(29,30)31/h2-11,14H,12-13H2,1H3,(H2,32,36)/b21-11+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide has a molecular weight of 570.52 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(3-methylazetidin-1-yl)sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 130197691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).