1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C23H27F2N7O — CID 134505777

IUPAC1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(C)(F)F)c2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C23H27F2N7O/c1-12(33)30-10-17-6-16(30)11-31(17)20-7-19(14-5-18(23(2,24)25)21(26)27-8-14)28-22(29-20)32-9-13-3-15(32)4-13/h5,7-8,13,15-17H,3-4,6,9-11H2,1-2H3,(H2,26,27)/t13?,15?,16-,17-/m0/s1
InChIKeyOXXJHVVJKZZXFB-KMZOKZLKSA-N
MW455.51 g/mol
LogP2.64
Rot. Bonds4

About 1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 134505777) has the molecular formula C23H27F2N7O and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID134505777
Molecular FormulaC23H27F2N7O
Molecular Weight455.51 g/mol
Exact Mass455.22
IUPAC Name1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(C)(F)F)c2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C23H27F2N7O/c1-12(33)30-10-17-6-16(30)11-31(17)20-7-19(14-5-18(23(2,24)25)21(26)27-8-14)28-22(29-20)32-9-13-3-15(32)4-13/h5,7-8,13,15-17H,3-4,6,9-11H2,1-2H3,(H2,26,27)/t13?,15?,16-,17-/m0/s1
InChIKeyOXXJHVVJKZZXFB-KMZOKZLKSA-N
XLogP2.64
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 134505777) is 1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(C)(F)F)c2)nc(N2CC3CC2C3)n1.
What is the InChIKey of 1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is OXXJHVVJKZZXFB-KMZOKZLKSA-N. The full InChI is InChI=1S/C23H27F2N7O/c1-12(33)30-10-17-6-16(30)11-31(17)20-7-19(14-5-18(23(2,24)25)21(26)27-8-14)28-22(29-20)32-9-13-3-15(32)4-13/h5,7-8,13,15-17H,3-4,6,9-11H2,1-2H3,(H2,26,27)/t13?,15?,16-,17-/m0/s1.
What are the key properties of 1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1S,4S)-5-[6-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 455.51 g/mol, XLogP of 2.64, 4 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-(1,1-difluoroethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 134505777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).