(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide

C132H148F8N36O12 — CID 159279661

IUPAC(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCCC1.CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.CN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.CNC(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@](C)(F)C1
InChIInChI=1S/3C22H24F2N6O2.2C22H25FN6O2.C22H26N6O2/c1-28(2)20(31)18(19(25)21(32)29-12-9-22(23,24)13-29)15-5-3-14(4-6-15)16-8-11-30-17(27-16)7-10-26-30;1-28(2)20(31)18(19(25)21(32)29-10-8-22(23,24)12-29)15-5-3-14(4-6-15)16-7-9-30-17(11-16)26-13-27-30;1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16;1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16;1-22(23)9-10-28(12-22)21(31)19(24)18(20(30)25-2)15-5-3-14(4-6-15)16-7-8-17-26-13-27-29(17)11-16;1-26(2)21(29)19(20(23)22(30)27-11-3-4-12-27)16-7-5-15(6-8-16)17-9-10-18-24-14-25-28(18)13-17/h3-8,10-11,18-19H,9,12-13,25H2,1-2H3;3-7,9,11,13,18-19H,8,10,12,25H2,1-2H3;3-8,11,13,18-19H,9-10,12,25H2,1-2H3;3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3;3-8,11,13,18-19H,9-10,12,24H2,1-2H3,(H,25,30);5-10,13-14,19-20H,3-4,11-12,23H2,1-2H3/t3*18-,19-;17-,19-,20-;18-,19-,22-;19-,20-/m000000/s1
InChIKeyKYTGYSCPMFKSJZ-HIWPSOQDSA-N
MW2582.86 g/mol
LogP9.79
Rot. Bonds30

About (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide

(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide (PubChem CID 159279661) has the molecular formula C132H148F8N36O12 and a molecular weight of 2582.86 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide
PubChem CID159279661
Molecular FormulaC132H148F8N36O12
Molecular Weight2582.86 g/mol
Exact Mass2581.19
IUPAC Name(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCCC1.CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.CN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.CNC(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@](C)(F)C1
InChIInChI=1S/3C22H24F2N6O2.2C22H25FN6O2.C22H26N6O2/c1-28(2)20(31)18(19(25)21(32)29-12-9-22(23,24)13-29)15-5-3-14(4-6-15)16-8-11-30-17(27-16)7-10-26-30;1-28(2)20(31)18(19(25)21(32)29-10-8-22(23,24)12-29)15-5-3-14(4-6-15)16-7-9-30-17(11-16)26-13-27-30;1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16;1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16;1-22(23)9-10-28(12-22)21(31)19(24)18(20(30)25-2)15-5-3-14(4-6-15)16-7-8-17-26-13-27-29(17)11-16;1-26(2)21(29)19(20(23)22(30)27-11-3-4-12-27)16-7-5-15(6-8-16)17-9-10-18-24-14-25-28(18)13-17/h3-8,10-11,18-19H,9,12-13,25H2,1-2H3;3-7,9,11,13,18-19H,8,10,12,25H2,1-2H3;3-8,11,13,18-19H,9-10,12,25H2,1-2H3;3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3;3-8,11,13,18-19H,9-10,12,24H2,1-2H3,(H,25,30);5-10,13-14,19-20H,3-4,11-12,23H2,1-2H3/t3*18-,19-;17-,19-,20-;18-,19-,22-;19-,20-/m000000/s1
InChIKeyKYTGYSCPMFKSJZ-HIWPSOQDSA-N
XLogP9.79
TPSA589.77 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds30
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002582.86
LogP ≤ 59.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Analyze (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide with MolForge

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Related Compounds

(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895726
(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide
CID 10433457
3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide
CID 70347341
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90758816
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90773520
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91095611
[3-[2-[4-(4-Fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone
CID 91167620
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91467421
7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91495532
bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
CID 121268232
[2-[5-(3-Aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone
CID 123264315
4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[6-[(1-methylpyrazol-4-yl)amino]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 132216460

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide?
The IUPAC name of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide (CID 159279661) is (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide.
What is the SMILES notation for (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide?
The canonical SMILES for (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide is CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCCC1.CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.CN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.CNC(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@](C)(F)C1.
What is the InChIKey of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide?
The InChIKey is KYTGYSCPMFKSJZ-HIWPSOQDSA-N. The full InChI is InChI=1S/3C22H24F2N6O2.2C22H25FN6O2.C22H26N6O2/c1-28(2)20(31)18(19(25)21(32)29-12-9-22(23,24)13-29)15-5-3-14(4-6-15)16-8-11-30-17(27-16)7-10-26-30;1-28(2)20(31)18(19(25)21(32)29-10-8-22(23,24)12-29)15-5-3-14(4-6-15)16-7-9-30-17(11-16)26-13-27-30;1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16;1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16;1-22(23)9-10-28(12-22)21(31)19(24)18(20(30)25-2)15-5-3-14(4-6-15)16-7-8-17-26-13-27-29(17)11-16;1-26(2)21(29)19(20(23)22(30)27-11-3-4-12-27)16-7-5-15(6-8-16)17-9-10-18-24-14-25-28(18)13-17/h3-8,10-11,18-19H,9,12-13,25H2,1-2H3;3-7,9,11,13,18-19H,8,10,12,25H2,1-2H3;3-8,11,13,18-19H,9-10,12,25H2,1-2H3;3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3;3-8,11,13,18-19H,9-10,12,24H2,1-2H3,(H,25,30);5-10,13-14,19-20H,3-4,11-12,23H2,1-2H3/t3*18-,19-;17-,19-,20-;18-,19-,22-;19-,20-/m000000/s1.
What are the key properties of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide?
(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide has a molecular weight of 2582.86 g/mol, XLogP of 9.79, 30 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide;(2S,3S)-3-amino-N,N-dimethyl-4-oxo-4-pyrrolidin-1-yl-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-N-methyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide;(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide is sourced from PubChem (CID 159279661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).