N-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

C18H23F2N5O2 — CID 131682587

IUPACN-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCc1cc(C)nc(N2CCCC3(CC(C(=O)NC4CC(F)(F)C4)=NO3)C2)n1
InChIInChI=1S/C18H23F2N5O2/c1-11-6-12(2)22-16(21-11)25-5-3-4-17(10-25)9-14(24-27-17)15(26)23-13-7-18(19,20)8-13/h6,13H,3-5,7-10H2,1-2H3,(H,23,26)
InChIKeyAVCJPUASODKNJF-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.12
Rot. Bonds3

About N-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

N-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 131682587) has the molecular formula C18H23F2N5O2 and a molecular weight of 379.41 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID131682587
Molecular FormulaC18H23F2N5O2
Molecular Weight379.41 g/mol
Exact Mass379.18
IUPAC NameN-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCc1cc(C)nc(N2CCCC3(CC(C(=O)NC4CC(F)(F)C4)=NO3)C2)n1
InChIInChI=1S/C18H23F2N5O2/c1-11-6-12(2)22-16(21-11)25-5-3-4-17(10-25)9-14(24-27-17)15(26)23-13-7-18(19,20)8-13/h6,13H,3-5,7-10H2,1-2H3,(H,23,26)
InChIKeyAVCJPUASODKNJF-UHFFFAOYSA-N
XLogP2.12
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 131682587) is N-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is Cc1cc(C)nc(N2CCCC3(CC(C(=O)NC4CC(F)(F)C4)=NO3)C2)n1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is AVCJPUASODKNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O2/c1-11-6-12(2)22-16(21-11)25-5-3-4-17(10-25)9-14(24-27-17)15(26)23-13-7-18(19,20)8-13/h6,13H,3-5,7-10H2,1-2H3,(H,23,26).
What are the key properties of N-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
N-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 379.41 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-9-(4,6-dimethylpyrimidin-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 131682587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).