[(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane

C105H108ClF8N23O10 — CID 163686009

IUPAC[(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane
SMILESC.COc1ccc(CNc2nc(-c3ccccc3)cc3nc([C@@H]4CC(F)(F)CN4C(=O)C4CC4)nn23)c(OC)c1.COc1ccc(CNc2nc(-c3ccccc3)cc3nc([C@@H]4CC(F)(F)CN4C(=O)C4CC4)nn23)c(OC)c1.COc1ccc(CNc2nc(-c3ccccc3)cc3nc([C@H]4CCC(F)(F)C4)nn23)c(OC)c1.Nc1nc(-c2ccccc2)cc2nc([C@@H]3CC(F)(F)CN3C(=O)C3CC3)nn12.O=C(Cl)C1CC1
InChIInChI=1S/2C28H28F2N6O3.C25H25F2N5O2.C19H18F2N6O.C4H5ClO.CH4/c2*1-38-20-11-10-19(23(12-20)39-2)15-31-27-32-21(17-6-4-3-5-7-17)13-24-33-25(34-36(24)27)22-14-28(29,30)16-35(22)26(37)18-8-9-18;1-33-19-9-8-18(21(12-19)34-2)15-28-24-29-20(16-6-4-3-5-7-16)13-22-30-23(31-32(22)24)17-10-11-25(26,27)14-17;20-19(21)9-14(26(10-19)17(28)12-6-7-12)16-24-15-8-13(11-4-2-1-3-5-11)23-18(22)27(15)25-16;5-4(6)3-1-2-3;/h2*3-7,10-13,18,22H,8-9,14-16H2,1-2H3,(H,31,32);3-9,12-13,17H,10-11,14-15H2,1-2H3,(H,28,29);1-5,8,12,14H,6-7,9-10H2,(H2,22,23);3H,1-2H2;1H4/t2*22-;17-;14-;;/m0000../s1
InChIKeyJOXZFTBQNSQJEG-FFQGBNFXSA-N
MW2039.61 g/mol
LogP19.29
Rot. Bonds27

About [(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane

[(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane (PubChem CID 163686009) has the molecular formula C105H108ClF8N23O10 and a molecular weight of 2039.61 g/mol. Its IUPAC name is [(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane.

Molecular Properties

Compound Name[(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane
PubChem CID163686009
Molecular FormulaC105H108ClF8N23O10
Molecular Weight2039.61 g/mol
Exact Mass2037.82
IUPAC Name[(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane
SMILESC.COc1ccc(CNc2nc(-c3ccccc3)cc3nc([C@@H]4CC(F)(F)CN4C(=O)C4CC4)nn23)c(OC)c1.COc1ccc(CNc2nc(-c3ccccc3)cc3nc([C@@H]4CC(F)(F)CN4C(=O)C4CC4)nn23)c(OC)c1.COc1ccc(CNc2nc(-c3ccccc3)cc3nc([C@H]4CCC(F)(F)C4)nn23)c(OC)c1.Nc1nc(-c2ccccc2)cc2nc([C@@H]3CC(F)(F)CN3C(=O)C3CC3)nn12.O=C(Cl)C1CC1
InChIInChI=1S/2C28H28F2N6O3.C25H25F2N5O2.C19H18F2N6O.C4H5ClO.CH4/c2*1-38-20-11-10-19(23(12-20)39-2)15-31-27-32-21(17-6-4-3-5-7-17)13-24-33-25(34-36(24)27)22-14-28(29,30)16-35(22)26(37)18-8-9-18;1-33-19-9-8-18(21(12-19)34-2)15-28-24-29-20(16-6-4-3-5-7-16)13-22-30-23(31-32(22)24)17-10-11-25(26,27)14-17;20-19(21)9-14(26(10-19)17(28)12-6-7-12)16-24-15-8-13(11-4-2-1-3-5-11)23-18(22)27(15)25-16;5-4(6)3-1-2-3;/h2*3-7,10-13,18,22H,8-9,14-16H2,1-2H3,(H,31,32);3-9,12-13,17H,10-11,14-15H2,1-2H3,(H,28,29);1-5,8,12,14H,6-7,9-10H2,(H2,22,23);3H,1-2H2;1H4/t2*22-;17-;14-;;/m0000../s1
InChIKeyJOXZFTBQNSQJEG-FFQGBNFXSA-N
XLogP19.29
TPSA367.81 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002039.61
LogP ≤ 519.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane with MolForge

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Related Compounds

cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone
CID 156902756
2-[[6-Amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one
CID 159099721
1-[[6-Amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one
CID 160005341
1-[[6-Amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[2-(2,4-dimethoxyphenyl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one
CID 160425842
1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride
CID 158372432

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane?
The IUPAC name of [(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane (CID 163686009) is [(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane.
What is the SMILES notation for [(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane?
The canonical SMILES for [(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane is C.COc1ccc(CNc2nc(-c3ccccc3)cc3nc([C@@H]4CC(F)(F)CN4C(=O)C4CC4)nn23)c(OC)c1.COc1ccc(CNc2nc(-c3ccccc3)cc3nc([C@@H]4CC(F)(F)CN4C(=O)C4CC4)nn23)c(OC)c1.COc1ccc(CNc2nc(-c3ccccc3)cc3nc([C@H]4CCC(F)(F)C4)nn23)c(OC)c1.Nc1nc(-c2ccccc2)cc2nc([C@@H]3CC(F)(F)CN3C(=O)C3CC3)nn12.O=C(Cl)C1CC1.
What is the InChIKey of [(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane?
The InChIKey is JOXZFTBQNSQJEG-FFQGBNFXSA-N. The full InChI is InChI=1S/2C28H28F2N6O3.C25H25F2N5O2.C19H18F2N6O.C4H5ClO.CH4/c2*1-38-20-11-10-19(23(12-20)39-2)15-31-27-32-21(17-6-4-3-5-7-17)13-24-33-25(34-36(24)27)22-14-28(29,30)16-35(22)26(37)18-8-9-18;1-33-19-9-8-18(21(12-19)34-2)15-28-24-29-20(16-6-4-3-5-7-16)13-22-30-23(31-32(22)24)17-10-11-25(26,27)14-17;20-19(21)9-14(26(10-19)17(28)12-6-7-12)16-24-15-8-13(11-4-2-1-3-5-11)23-18(22)27(15)25-16;5-4(6)3-1-2-3;/h2*3-7,10-13,18,22H,8-9,14-16H2,1-2H3,(H,31,32);3-9,12-13,17H,10-11,14-15H2,1-2H3,(H,28,29);1-5,8,12,14H,6-7,9-10H2,(H2,22,23);3H,1-2H2;1H4/t2*22-;17-;14-;;/m0000../s1.
What are the key properties of [(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane?
[(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane has a molecular weight of 2039.61 g/mol, XLogP of 19.29, 27 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone);2-[(1S)-3,3-difluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane is sourced from PubChem (CID 163686009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).