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

C23H20F3N5O2 — CID 140556802

IUPAC2-[[3-(2,3-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCn1c(NCC2C3CN(C(=O)c4cccc(F)c4F)CC23)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C23H20F3N5O2/c1-30-20(32)7-19(12-5-6-27-9-18(12)25)29-23(30)28-8-14-15-10-31(11-16(14)15)22(33)13-3-2-4-17(24)21(13)26/h2-7,9,14-16H,8,10-11H2,1H3,(H,28,29)
InChIKeyKHCRZZJUCSAQCA-UHFFFAOYSA-N
MW455.44 g/mol
LogP2.69
Rot. Bonds5

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

2-[[3-(2,3-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 140556802) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[[3-(2,3-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(2,3-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID140556802
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name2-[[3-(2,3-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCn1c(NCC2C3CN(C(=O)c4cccc(F)c4F)CC23)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C23H20F3N5O2/c1-30-20(32)7-19(12-5-6-27-9-18(12)25)29-23(30)28-8-14-15-10-31(11-16(14)15)22(33)13-3-2-4-17(24)21(13)26/h2-7,9,14-16H,8,10-11H2,1H3,(H,28,29)
InChIKeyKHCRZZJUCSAQCA-UHFFFAOYSA-N
XLogP2.69
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,3-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[[3-(2,3-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 140556802) is 2-[[3-(2,3-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-[[3-(2,3-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[[3-(2,3-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is Cn1c(NCC2C3CN(C(=O)c4cccc(F)c4F)CC23)nc(-c2ccncc2F)cc1=O.
What is the InChIKey of 2-[[3-(2,3-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is KHCRZZJUCSAQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-30-20(32)7-19(12-5-6-27-9-18(12)25)29-23(30)28-8-14-15-10-31(11-16(14)15)22(33)13-3-2-4-17(24)21(13)26/h2-7,9,14-16H,8,10-11H2,1H3,(H,28,29).
What are the key properties of 2-[[3-(2,3-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[[3-(2,3-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 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,3-difluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 140556802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).