(E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide

C25H24F4N6O2S — CID 146449000

IUPAC(E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide
SMILESC[C@H](C(=O)Nc1ncc(C(F)(F)F)s1)c1cccc(-c2cnc(NC(=O)/C=C/CN3CC[C@H](F)C3)cn2)c1
InChIInChI=1S/C25H24F4N6O2S/c1-15(23(37)34-24-32-12-20(38-24)25(27,28)29)16-4-2-5-17(10-16)19-11-31-21(13-30-19)33-22(36)6-3-8-35-9-7-18(26)14-35/h2-6,10-13,15,18H,7-9,14H2,1H3,(H,31,33,36)(H,32,34,37)/b6-3+/t15-,18-/m0/s1
InChIKeyFFXGZCNNYHMJIW-MRSFMJIESA-N
MW548.57 g/mol
LogP4.90
Rot. Bonds8

About (E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide

(E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide (PubChem CID 146449000) has the molecular formula C25H24F4N6O2S and a molecular weight of 548.57 g/mol. Its IUPAC name is (E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide
PubChem CID146449000
Molecular FormulaC25H24F4N6O2S
Molecular Weight548.57 g/mol
Exact Mass548.16
IUPAC Name(E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide
SMILESC[C@H](C(=O)Nc1ncc(C(F)(F)F)s1)c1cccc(-c2cnc(NC(=O)/C=C/CN3CC[C@H](F)C3)cn2)c1
InChIInChI=1S/C25H24F4N6O2S/c1-15(23(37)34-24-32-12-20(38-24)25(27,28)29)16-4-2-5-17(10-16)19-11-31-21(13-30-19)33-22(36)6-3-8-35-9-7-18(26)14-35/h2-6,10-13,15,18H,7-9,14H2,1H3,(H,31,33,36)(H,32,34,37)/b6-3+/t15-,18-/m0/s1
InChIKeyFFXGZCNNYHMJIW-MRSFMJIESA-N
XLogP4.90
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide?
The IUPAC name of (E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide (CID 146449000) is (E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide.
What is the SMILES notation for (E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide?
The canonical SMILES for (E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide is C[C@H](C(=O)Nc1ncc(C(F)(F)F)s1)c1cccc(-c2cnc(NC(=O)/C=C/CN3CC[C@H](F)C3)cn2)c1.
What is the InChIKey of (E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide?
The InChIKey is FFXGZCNNYHMJIW-MRSFMJIESA-N. The full InChI is InChI=1S/C25H24F4N6O2S/c1-15(23(37)34-24-32-12-20(38-24)25(27,28)29)16-4-2-5-17(10-16)19-11-31-21(13-30-19)33-22(36)6-3-8-35-9-7-18(26)14-35/h2-6,10-13,15,18H,7-9,14H2,1H3,(H,31,33,36)(H,32,34,37)/b6-3+/t15-,18-/m0/s1.
What are the key properties of (E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide?
(E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide has a molecular weight of 548.57 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide is sourced from PubChem (CID 146449000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).