2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

C23H20F3N5O2 — CID 59576789

IUPAC2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCN(c1nc(-c2ccncc2F)cc(=O)n1C)C1[C@H]2CN(C(=O)c3cc(F)cc(F)c3)C[C@@H]12
InChIInChI=1S/C23H20F3N5O2/c1-29-20(32)8-19(15-3-4-27-9-18(15)26)28-23(29)30(2)21-16-10-31(11-17(16)21)22(33)12-5-13(24)7-14(25)6-12/h3-9,16-17,21H,10-11H2,1-2H3/t16-,17+,21?
InChIKeyRCRAYKHOKVXYPJ-QRTHJKPMSA-N
MW455.44 g/mol
LogP2.47
Rot. Bonds4

About 2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 59576789) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID59576789
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCN(c1nc(-c2ccncc2F)cc(=O)n1C)C1[C@H]2CN(C(=O)c3cc(F)cc(F)c3)C[C@@H]12
InChIInChI=1S/C23H20F3N5O2/c1-29-20(32)8-19(15-3-4-27-9-18(15)26)28-23(29)30(2)21-16-10-31(11-17(16)21)22(33)12-5-13(24)7-14(25)6-12/h3-9,16-17,21H,10-11H2,1-2H3/t16-,17+,21?
InChIKeyRCRAYKHOKVXYPJ-QRTHJKPMSA-N
XLogP2.47
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 59576789) is 2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is CN(c1nc(-c2ccncc2F)cc(=O)n1C)C1[C@H]2CN(C(=O)c3cc(F)cc(F)c3)C[C@@H]12.
What is the InChIKey of 2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is RCRAYKHOKVXYPJ-QRTHJKPMSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-29-20(32)8-19(15-3-4-27-9-18(15)26)28-23(29)30(2)21-16-10-31(11-17(16)21)22(33)12-5-13(24)7-14(25)6-12/h3-9,16-17,21H,10-11H2,1-2H3/t16-,17+,21?.
What are the key properties of 2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 455.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-3-(3,5-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 59576789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).