bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane

C53H60Cl2F6N12O10S3 — CID 167545390

IUPACbis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane
SMILESC.CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1
InChIInChI=1S/2C21H20ClF3N6O3S.C10H16O4S.CH4/c2*1-2-17-19(30-12-15(22)11-26-20(30)28-17)18(32)8-5-14-3-6-16(7-4-14)31-10-9-29(13-27-31)35(33,34)21(23,24)25;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h2*3-4,6-7,11-13H,2,5,8-10H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14);1H4/t;;7-,10-;/m..0./s1
InChIKeyBSKOULRPPZQICM-WGCJGINSSA-N
MW1306.23 g/mol
LogP9.26
Rot. Bonds16

About bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane

bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane (PubChem CID 167545390) has the molecular formula C53H60Cl2F6N12O10S3 and a molecular weight of 1306.23 g/mol. Its IUPAC name is bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane.

Molecular Properties

Compound Namebis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane
PubChem CID167545390
Molecular FormulaC53H60Cl2F6N12O10S3
Molecular Weight1306.23 g/mol
Exact Mass1304.30
IUPAC Namebis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane
SMILESC.CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1
InChIInChI=1S/2C21H20ClF3N6O3S.C10H16O4S.CH4/c2*1-2-17-19(30-12-15(22)11-26-20(30)28-17)18(32)8-5-14-3-6-16(7-4-14)31-10-9-29(13-27-31)35(33,34)21(23,24)25;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h2*3-4,6-7,11-13H,2,5,8-10H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14);1H4/t;;7-,10-;/m..0./s1
InChIKeyBSKOULRPPZQICM-WGCJGINSSA-N
XLogP9.26
TPSA271.92 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.23
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane?
The IUPAC name of bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane (CID 167545390) is bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane.
What is the SMILES notation for bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane?
The canonical SMILES for bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane is C.CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.
What is the InChIKey of bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane?
The InChIKey is BSKOULRPPZQICM-WGCJGINSSA-N. The full InChI is InChI=1S/2C21H20ClF3N6O3S.C10H16O4S.CH4/c2*1-2-17-19(30-12-15(22)11-26-20(30)28-17)18(32)8-5-14-3-6-16(7-4-14)31-10-9-29(13-27-31)35(33,34)21(23,24)25;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h2*3-4,6-7,11-13H,2,5,8-10H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14);1H4/t;;7-,10-;/m..0./s1.
What are the key properties of bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane?
bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane has a molecular weight of 1306.23 g/mol, XLogP of 9.26, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one);[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methane is sourced from PubChem (CID 167545390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).