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

C24H22F3N5O3 — CID 140556792

IUPAC2-[[3-[4-(difluoromethoxy)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCn1c(NCC2C3CN(C(=O)c4ccc(OC(F)F)cc4)CC23)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C24H22F3N5O3/c1-31-21(33)8-20(15-6-7-28-10-19(15)25)30-24(31)29-9-16-17-11-32(12-18(16)17)22(34)13-2-4-14(5-3-13)35-23(26)27/h2-8,10,16-18,23H,9,11-12H2,1H3,(H,29,30)
InChIKeyXHGSLSQHRJTCJB-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.01
Rot. Bonds7

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

2-[[3-[4-(difluoromethoxy)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 140556792) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-[[3-[4-(difluoromethoxy)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-[4-(difluoromethoxy)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID140556792
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name2-[[3-[4-(difluoromethoxy)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCn1c(NCC2C3CN(C(=O)c4ccc(OC(F)F)cc4)CC23)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C24H22F3N5O3/c1-31-21(33)8-20(15-6-7-28-10-19(15)25)30-24(31)29-9-16-17-11-32(12-18(16)17)22(34)13-2-4-14(5-3-13)35-23(26)27/h2-8,10,16-18,23H,9,11-12H2,1H3,(H,29,30)
InChIKeyXHGSLSQHRJTCJB-UHFFFAOYSA-N
XLogP3.01
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(difluoromethoxy)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[[3-[4-(difluoromethoxy)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 140556792) is 2-[[3-[4-(difluoromethoxy)benzoyl]-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-[4-(difluoromethoxy)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[[3-[4-(difluoromethoxy)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is Cn1c(NCC2C3CN(C(=O)c4ccc(OC(F)F)cc4)CC23)nc(-c2ccncc2F)cc1=O.
What is the InChIKey of 2-[[3-[4-(difluoromethoxy)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is XHGSLSQHRJTCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-31-21(33)8-20(15-6-7-28-10-19(15)25)30-24(31)29-9-16-17-11-32(12-18(16)17)22(34)13-2-4-14(5-3-13)35-23(26)27/h2-8,10,16-18,23H,9,11-12H2,1H3,(H,29,30).
What are the key properties of 2-[[3-[4-(difluoromethoxy)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[[3-[4-(difluoromethoxy)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 485.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(difluoromethoxy)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 140556792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).