N-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide

C21H24F2N6O2S — CID 139357082

IUPACN-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CC2CCC1N(c1ccnc(-c3cnc4ccc(C(F)F)cn34)n1)C2
InChIInChI=1S/C21H24F2N6O2S/c1-32(30,31)26-9-15-8-13-2-4-16(15)28(11-13)19-6-7-24-21(27-19)17-10-25-18-5-3-14(20(22)23)12-29(17)18/h3,5-7,10,12-13,15-16,20,26H,2,4,8-9,11H2,1H3
InChIKeyRGBJBVXILCREFC-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.88
Rot. Bonds6

About N-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide

N-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide (PubChem CID 139357082) has the molecular formula C21H24F2N6O2S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide
PubChem CID139357082
Molecular FormulaC21H24F2N6O2S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC NameN-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CC2CCC1N(c1ccnc(-c3cnc4ccc(C(F)F)cn34)n1)C2
InChIInChI=1S/C21H24F2N6O2S/c1-32(30,31)26-9-15-8-13-2-4-16(15)28(11-13)19-6-7-24-21(27-19)17-10-25-18-5-3-14(20(22)23)12-29(17)18/h3,5-7,10,12-13,15-16,20,26H,2,4,8-9,11H2,1H3
InChIKeyRGBJBVXILCREFC-UHFFFAOYSA-N
XLogP2.88
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide (CID 139357082) is N-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CC2CCC1N(c1ccnc(-c3cnc4ccc(C(F)F)cn34)n1)C2.
What is the InChIKey of N-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide?
The InChIKey is RGBJBVXILCREFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O2S/c1-32(30,31)26-9-15-8-13-2-4-16(15)28(11-13)19-6-7-24-21(27-19)17-10-25-18-5-3-14(20(22)23)12-29(17)18/h3,5-7,10,12-13,15-16,20,26H,2,4,8-9,11H2,1H3.
What are the key properties of N-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide?
N-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide has a molecular weight of 462.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2-azabicyclo[2.2.2]octan-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139357082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).