2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone

C28H26F5N7O2 — CID 139575891

IUPAC2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C(=O)C(F)(F)F)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C28H26F5N7O2/c1-14(2)40-15(3)35-25-19(29)8-16(9-22(25)40)24-20(30)11-34-27(37-24)36-17-4-5-21-23(10-17)42-13-18-12-38(6-7-39(18)21)26(41)28(31,32)33/h4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,34,36,37)
InChIKeyJTVNZIHEGXILRM-UHFFFAOYSA-N
MW587.55 g/mol
LogP5.38
Rot. Bonds4

About 2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone

2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone (PubChem CID 139575891) has the molecular formula C28H26F5N7O2 and a molecular weight of 587.55 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone
PubChem CID139575891
Molecular FormulaC28H26F5N7O2
Molecular Weight587.55 g/mol
Exact Mass587.21
IUPAC Name2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C(=O)C(F)(F)F)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C28H26F5N7O2/c1-14(2)40-15(3)35-25-19(29)8-16(9-22(25)40)24-20(30)11-34-27(37-24)36-17-4-5-21-23(10-17)42-13-18-12-38(6-7-39(18)21)26(41)28(31,32)33/h4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,34,36,37)
InChIKeyJTVNZIHEGXILRM-UHFFFAOYSA-N
XLogP5.38
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone (CID 139575891) is 2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C(=O)C(F)(F)F)CCN54)ncc3F)cc2n1C(C)C.
What is the InChIKey of 2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone?
The InChIKey is JTVNZIHEGXILRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F5N7O2/c1-14(2)40-15(3)35-25-19(29)8-16(9-22(25)40)24-20(30)11-34-27(37-24)36-17-4-5-21-23(10-17)42-13-18-12-38(6-7-39(18)21)26(41)28(31,32)33/h4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,34,36,37).
What are the key properties of 2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone?
2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone has a molecular weight of 587.55 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone is sourced from PubChem (CID 139575891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).