2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one

C17H19F4N5O — CID 172634951

IUPAC2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nccnc2NC2C3CC2C3C(F)(F)F)CC1
InChIInChI=1S/C17H19F4N5O/c1-9(18)16(27)26-6-4-25(5-7-26)15-14(22-2-3-23-15)24-13-10-8-11(13)12(10)17(19,20)21/h2-3,10-13H,1,4-8H2,(H,22,24)
InChIKeyVVIUXZCSOAMHLS-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.22
Rot. Bonds4

About 2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 172634951) has the molecular formula C17H19F4N5O and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID172634951
Molecular FormulaC17H19F4N5O
Molecular Weight385.37 g/mol
Exact Mass385.15
IUPAC Name2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nccnc2NC2C3CC2C3C(F)(F)F)CC1
InChIInChI=1S/C17H19F4N5O/c1-9(18)16(27)26-6-4-25(5-7-26)15-14(22-2-3-23-15)24-13-10-8-11(13)12(10)17(19,20)21/h2-3,10-13H,1,4-8H2,(H,22,24)
InChIKeyVVIUXZCSOAMHLS-UHFFFAOYSA-N
XLogP2.22
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one (CID 172634951) is 2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nccnc2NC2C3CC2C3C(F)(F)F)CC1.
What is the InChIKey of 2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VVIUXZCSOAMHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N5O/c1-9(18)16(27)26-6-4-25(5-7-26)15-14(22-2-3-23-15)24-13-10-8-11(13)12(10)17(19,20)21/h2-3,10-13H,1,4-8H2,(H,22,24).
What are the key properties of 2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 385.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[3-[[4-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]amino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172634951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).