N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide

C17H19F2N7O2S — CID 139357716

IUPACN-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1
InChIInChI=1S/C17H19F2N7O2S/c1-29(27,28)23-6-11-3-5-25(9-11)14-2-4-20-17(24-14)13-7-22-15-8-21-12(16(18)19)10-26(13)15/h2,4,7-8,10-11,16,23H,3,5-6,9H2,1H3
InChIKeyMPMRTRRCKYFYDK-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.50
Rot. Bonds6

About N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide

N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide (PubChem CID 139357716) has the molecular formula C17H19F2N7O2S and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
PubChem CID139357716
Molecular FormulaC17H19F2N7O2S
Molecular Weight423.45 g/mol
Exact Mass423.13
IUPAC NameN-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1
InChIInChI=1S/C17H19F2N7O2S/c1-29(27,28)23-6-11-3-5-25(9-11)14-2-4-20-17(24-14)13-7-22-15-8-21-12(16(18)19)10-26(13)15/h2,4,7-8,10-11,16,23H,3,5-6,9H2,1H3
InChIKeyMPMRTRRCKYFYDK-UHFFFAOYSA-N
XLogP1.50
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide (CID 139357716) is N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1.
What is the InChIKey of N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The InChIKey is MPMRTRRCKYFYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N7O2S/c1-29(27,28)23-6-11-3-5-25(9-11)14-2-4-20-17(24-14)13-7-22-15-8-21-12(16(18)19)10-26(13)15/h2,4,7-8,10-11,16,23H,3,5-6,9H2,1H3.
What are the key properties of N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide has a molecular weight of 423.45 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139357716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).