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

C23H27F2N7O3 — CID 86304786

IUPAC1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C23H27F2N7O3/c1-34-11-20(33)31-10-15-5-16(31)9-30(15)19-6-17(13-4-18(35-22(24)25)21(26)27-7-13)28-23(29-19)32-8-12-2-14(32)3-12/h4,6-7,12,14-16,22H,2-3,5,8-11H2,1H3,(H2,26,27)/t12?,14?,15-,16-/m0/s1
InChIKeyODOGQJQUGBTLES-UAOKOLBASA-N
MW487.51 g/mol
LogP1.76
Rot. Bonds7

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

1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone (PubChem CID 86304786) has the molecular formula C23H27F2N7O3 and a molecular weight of 487.51 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone
PubChem CID86304786
Molecular FormulaC23H27F2N7O3
Molecular Weight487.51 g/mol
Exact Mass487.21
IUPAC Name1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1
InChIInChI=1S/C23H27F2N7O3/c1-34-11-20(33)31-10-15-5-16(31)9-30(15)19-6-17(13-4-18(35-22(24)25)21(26)27-7-13)28-23(29-19)32-8-12-2-14(32)3-12/h4,6-7,12,14-16,22H,2-3,5,8-11H2,1H3,(H2,26,27)/t12?,14?,15-,16-/m0/s1
InChIKeyODOGQJQUGBTLES-UAOKOLBASA-N
XLogP1.76
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone (CID 86304786) is 1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone is COCC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1.
What is the InChIKey of 1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone?
The InChIKey is ODOGQJQUGBTLES-UAOKOLBASA-N. The full InChI is InChI=1S/C23H27F2N7O3/c1-34-11-20(33)31-10-15-5-16(31)9-30(15)19-6-17(13-4-18(35-22(24)25)21(26)27-7-13)28-23(29-19)32-8-12-2-14(32)3-12/h4,6-7,12,14-16,22H,2-3,5,8-11H2,1H3,(H2,26,27)/t12?,14?,15-,16-/m0/s1.
What are the key properties of 1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone?
1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone has a molecular weight of 487.51 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone is sourced from PubChem (CID 86304786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).