1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone

C23H26F3N7O — CID 130357366

IUPAC1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C23H26F3N7O/c1-12(34)31-10-16-3-2-15(31)11-32(16)20-7-19(14-6-18(23(24,25)26)21(27)28-8-14)29-22(30-20)33-9-13-4-17(33)5-13/h6-8,13,15-17H,2-5,9-11H2,1H3,(H2,27,28)/t13?,15-,16-,17?/m0/s1
InChIKeyYHYRMKJIOVSYDG-DBGUYSSFSA-N
MW473.50 g/mol
LogP2.94
Rot. Bonds3

About 1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone

1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone (PubChem CID 130357366) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
PubChem CID130357366
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C23H26F3N7O/c1-12(34)31-10-16-3-2-15(31)11-32(16)20-7-19(14-6-18(23(24,25)26)21(27)28-8-14)29-22(30-20)33-9-13-4-17(33)5-13/h6-8,13,15-17H,2-5,9-11H2,1H3,(H2,27,28)/t13?,15-,16-,17?/m0/s1
InChIKeyYHYRMKJIOVSYDG-DBGUYSSFSA-N
XLogP2.94
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The IUPAC name of 1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone (CID 130357366) is 1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone is CC(=O)N1C[C@@H]2CC[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(N2CC3CC2C3)n1.
What is the InChIKey of 1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The InChIKey is YHYRMKJIOVSYDG-DBGUYSSFSA-N. The full InChI is InChI=1S/C23H26F3N7O/c1-12(34)31-10-16-3-2-15(31)11-32(16)20-7-19(14-6-18(23(24,25)26)21(27)28-8-14)29-22(30-20)33-9-13-4-17(33)5-13/h6-8,13,15-17H,2-5,9-11H2,1H3,(H2,27,28)/t13?,15-,16-,17?/m0/s1.
What are the key properties of 1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone has a molecular weight of 473.50 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone is sourced from PubChem (CID 130357366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).