N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide

C26H22F4N8O3 — CID 126504804

IUPACN-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nn(C)cc1Nc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
InChIInChI=1S/C26H22F4N8O3/c1-3-21(39)35-23-18(13-38(2)36-23)33-24-31-11-16(12-32-24)14-4-5-15(17(27)8-14)9-22(40)34-20-10-19(41-37-20)25(6-7-25)26(28,29)30/h3-5,8,10-13H,1,6-7,9H2,2H3,(H,31,32,33)(H,34,37,40)(H,35,36,39)
InChIKeyPYQZBPHVXUATLZ-UHFFFAOYSA-N
MW570.51 g/mol
LogP4.65
Rot. Bonds9

About N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide

N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide (PubChem CID 126504804) has the molecular formula C26H22F4N8O3 and a molecular weight of 570.51 g/mol. Its IUPAC name is N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide
PubChem CID126504804
Molecular FormulaC26H22F4N8O3
Molecular Weight570.51 g/mol
Exact Mass570.18
IUPAC NameN-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nn(C)cc1Nc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
InChIInChI=1S/C26H22F4N8O3/c1-3-21(39)35-23-18(13-38(2)36-23)33-24-31-11-16(12-32-24)14-4-5-15(17(27)8-14)9-22(40)34-20-10-19(41-37-20)25(6-7-25)26(28,29)30/h3-5,8,10-13H,1,6-7,9H2,2H3,(H,31,32,33)(H,34,37,40)(H,35,36,39)
InChIKeyPYQZBPHVXUATLZ-UHFFFAOYSA-N
XLogP4.65
TPSA139.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.51
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide?
The IUPAC name of N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide (CID 126504804) is N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide?
The canonical SMILES for N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide is C=CC(=O)Nc1nn(C)cc1Nc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.
What is the InChIKey of N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide?
The InChIKey is PYQZBPHVXUATLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N8O3/c1-3-21(39)35-23-18(13-38(2)36-23)33-24-31-11-16(12-32-24)14-4-5-15(17(27)8-14)9-22(40)34-20-10-19(41-37-20)25(6-7-25)26(28,29)30/h3-5,8,10-13H,1,6-7,9H2,2H3,(H,31,32,33)(H,34,37,40)(H,35,36,39).
What are the key properties of N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide?
N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide has a molecular weight of 570.51 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 126504804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).