N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine

C42H30F10N16O4 — CID 174173672

IUPACN-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESFc1cc2c(cc1F)CC(Nc1ncc(-c3nnc(N4CC(c5nnc(C(F)(F)F)o5)C4)o3)cn1)C2.Fc1cc2c(cc1F)CC(Nc1ncc(-c3nnc(N4CC(c5nnc(C(F)(F)F)o5)C4)o3)cn1)C2
InChIInChI=1S/2C21H15F5N8O2/c2*22-14-3-9-1-13(2-10(9)4-15(14)23)29-19-27-5-11(6-28-19)16-31-33-20(36-16)34-7-12(8-34)17-30-32-18(35-17)21(24,25)26/h2*3-6,12-13H,1-2,7-8H2,(H,27,28,29)
InChIKeyPXYOVLYCAWQQTJ-UHFFFAOYSA-N
MW1012.79 g/mol
LogP6.78
Rot. Bonds10

About N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine

N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (PubChem CID 174173672) has the molecular formula C42H30F10N16O4 and a molecular weight of 1012.79 g/mol. Its IUPAC name is N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
PubChem CID174173672
Molecular FormulaC42H30F10N16O4
Molecular Weight1012.79 g/mol
Exact Mass1012.25
IUPAC NameN-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESFc1cc2c(cc1F)CC(Nc1ncc(-c3nnc(N4CC(c5nnc(C(F)(F)F)o5)C4)o3)cn1)C2.Fc1cc2c(cc1F)CC(Nc1ncc(-c3nnc(N4CC(c5nnc(C(F)(F)F)o5)C4)o3)cn1)C2
InChIInChI=1S/2C21H15F5N8O2/c2*22-14-3-9-1-13(2-10(9)4-15(14)23)29-19-27-5-11(6-28-19)16-31-33-20(36-16)34-7-12(8-34)17-30-32-18(35-17)21(24,25)26/h2*3-6,12-13H,1-2,7-8H2,(H,27,28,29)
InChIKeyPXYOVLYCAWQQTJ-UHFFFAOYSA-N
XLogP6.78
TPSA237.78 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.79
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The IUPAC name of N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (CID 174173672) is N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is Fc1cc2c(cc1F)CC(Nc1ncc(-c3nnc(N4CC(c5nnc(C(F)(F)F)o5)C4)o3)cn1)C2.Fc1cc2c(cc1F)CC(Nc1ncc(-c3nnc(N4CC(c5nnc(C(F)(F)F)o5)C4)o3)cn1)C2.
What is the InChIKey of N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The InChIKey is PXYOVLYCAWQQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15F5N8O2/c2*22-14-3-9-1-13(2-10(9)4-15(14)23)29-19-27-5-11(6-28-19)16-31-33-20(36-16)34-7-12(8-34)17-30-32-18(35-17)21(24,25)26/h2*3-6,12-13H,1-2,7-8H2,(H,27,28,29).
What are the key properties of N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine has a molecular weight of 1012.79 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]azetidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 174173672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).