1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

C22H23F3N6O — CID 86304457

IUPAC1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1
InChIInChI=1S/C22H23F3N6O/c1-10(32)30-8-14-15(9-30)19(14)18-5-17(12-4-16(22(23,24)25)20(26)27-6-12)28-21(29-18)31-7-11-2-13(31)3-11/h4-6,11,13-15,19H,2-3,7-9H2,1H3,(H2,26,27)/t11?,13?,14-,15+,19?
InChIKeyDFHOHYZVILNXFD-BWDXKNAQSA-N
MW444.46 g/mol
LogP2.93
Rot. Bonds3

About 1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (PubChem CID 86304457) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
PubChem CID86304457
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1
InChIInChI=1S/C22H23F3N6O/c1-10(32)30-8-14-15(9-30)19(14)18-5-17(12-4-16(22(23,24)25)20(26)27-6-12)28-21(29-18)31-7-11-2-13(31)3-11/h4-6,11,13-15,19H,2-3,7-9H2,1H3,(H2,26,27)/t11?,13?,14-,15+,19?
InChIKeyDFHOHYZVILNXFD-BWDXKNAQSA-N
XLogP2.93
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The IUPAC name of 1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (CID 86304457) is 1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is CC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1.
What is the InChIKey of 1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The InChIKey is DFHOHYZVILNXFD-BWDXKNAQSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-10(32)30-8-14-15(9-30)19(14)18-5-17(12-4-16(22(23,24)25)20(26)27-6-12)28-21(29-18)31-7-11-2-13(31)3-11/h4-6,11,13-15,19H,2-3,7-9H2,1H3,(H2,26,27)/t11?,13?,14-,15+,19?.
What are the key properties of 1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone has a molecular weight of 444.46 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is sourced from PubChem (CID 86304457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).