cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C101H121F3N28O14S — CID 157154996

IUPACcis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NCCS(C)(=O)=O)cc(N2CCC(C3=NCc4ncccc43)CC2)n1.Cc1ccc(C2CCN(c3nc(OC[C@H]4C[C@H]4C#N)nc(C(=O)C[C@H](C)C(C)(C)O)n3)CC2)nc1C(N)=O.N#CC1(COc2nc(C(=O)NCC3CCCO3)nc(N3CCC(C4=NCc5ncccc54)CC3)n2)CC1.N#C[C@@H]1C[C@@H]1COc1nc(C(=O)CCC(F)(F)F)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C27H35N7O4.C26H30N8O3.C24H24F3N7O2.C24H32N6O5S/c1-15-5-6-20(30-22(15)23(29)36)17-7-9-34(10-8-17)25-31-24(21(35)11-16(2)27(3,4)37)32-26(33-25)38-14-19-12-18(19)13-28;27-15-26(7-8-26)16-37-25-32-22(23(35)30-13-18-3-2-12-36-18)31-24(33-25)34-10-5-17(6-11-34)21-19-4-1-9-28-20(19)14-29-21;25-24(26,27)6-3-19(35)21-31-22(33-23(32-21)36-13-16-10-15(16)11-28)34-8-4-14(5-9-34)18-12-30-20-17(18)2-1-7-29-20;1-16(15-34-2)35-24-28-19(23(31)26-9-12-36(3,32)33)13-21(29-24)30-10-6-17(7-11-30)22-18-5-4-8-25-20(18)14-27-22/h5-6,16-19,37H,7-12,14H2,1-4H3,(H2,29,36);1,4,9,17-18H,2-3,5-8,10-14,16H2,(H,30,35);1-2,7,12,14-16H,3-6,8-10,13H2,(H,29,30);4-5,8,13,16-17H,6-7,9-12,14-15H2,1-3H3,(H,26,31)/t16-,18-,19+;;15-,16+;16-/m0.01/s1
InChIKeyALRYHWKEWWJPRS-LGMBLAALSA-N
MW2040.32 g/mol
LogP10.13
Rot. Bonds36

About cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide

cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 157154996) has the molecular formula C101H121F3N28O14S and a molecular weight of 2040.32 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID157154996
Molecular FormulaC101H121F3N28O14S
Molecular Weight2040.32 g/mol
Exact Mass2038.93
IUPAC Namecis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NCCS(C)(=O)=O)cc(N2CCC(C3=NCc4ncccc43)CC2)n1.Cc1ccc(C2CCN(c3nc(OC[C@H]4C[C@H]4C#N)nc(C(=O)C[C@H](C)C(C)(C)O)n3)CC2)nc1C(N)=O.N#CC1(COc2nc(C(=O)NCC3CCCO3)nc(N3CCC(C4=NCc5ncccc54)CC3)n2)CC1.N#C[C@@H]1C[C@@H]1COc1nc(C(=O)CCC(F)(F)F)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C27H35N7O4.C26H30N8O3.C24H24F3N7O2.C24H32N6O5S/c1-15-5-6-20(30-22(15)23(29)36)17-7-9-34(10-8-17)25-31-24(21(35)11-16(2)27(3,4)37)32-26(33-25)38-14-19-12-18(19)13-28;27-15-26(7-8-26)16-37-25-32-22(23(35)30-13-18-3-2-12-36-18)31-24(33-25)34-10-5-17(6-11-34)21-19-4-1-9-28-20(19)14-29-21;25-24(26,27)6-3-19(35)21-31-22(33-23(32-21)36-13-16-10-15(16)11-28)34-8-4-14(5-9-34)18-12-30-20-17(18)2-1-7-29-20;1-16(15-34-2)35-24-28-19(23(31)26-9-12-36(3,32)33)13-21(29-24)30-10-6-17(7-11-30)22-18-5-4-8-25-20(18)14-27-22/h5-6,16-19,37H,7-12,14H2,1-4H3,(H2,29,36);1,4,9,17-18H,2-3,5-8,10-14,16H2,(H,30,35);1-2,7,12,14-16H,3-6,8-10,13H2,(H,29,30);4-5,8,13,16-17H,6-7,9-12,14-15H2,1-3H3,(H,26,31)/t16-,18-,19+;;15-,16+;16-/m0.01/s1
InChIKeyALRYHWKEWWJPRS-LGMBLAALSA-N
XLogP10.13
TPSA563.37 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds36
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002040.32
LogP ≤ 510.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Analyze cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3-methylbutan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(oxetan-3-yl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
CID 158433871
4-[4-(6-acetyl-5-amino-2-pyridinyl)piperidin-1-yl]-6-[(3-fluorocyclobutyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;4-[4-(5-amino-6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[(2-fluoro-2-methylcyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylsulfonylpropan-2-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;3-methyl-6-[1-[2-[[(2R)-oxolan-2-yl]methoxy]-6-(3-oxopiperazine-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide
CID 160162514
N-(2,2-difluoropropyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-[(1-hydroxycyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(3-methyloxetan-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 160496019
4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2R)-oxolan-2-yl]methyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-(oxetan-3-yl)-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 161839173
cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 158697731
cis-(1R,2S)-2-[[4-butanoyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 161791544

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 157154996) is cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COC[C@@H](C)Oc1nc(C(=O)NCCS(C)(=O)=O)cc(N2CCC(C3=NCc4ncccc43)CC2)n1.Cc1ccc(C2CCN(c3nc(OC[C@H]4C[C@H]4C#N)nc(C(=O)C[C@H](C)C(C)(C)O)n3)CC2)nc1C(N)=O.N#CC1(COc2nc(C(=O)NCC3CCCO3)nc(N3CCC(C4=NCc5ncccc54)CC3)n2)CC1.N#C[C@@H]1C[C@@H]1COc1nc(C(=O)CCC(F)(F)F)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.
What is the InChIKey of cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is ALRYHWKEWWJPRS-LGMBLAALSA-N. The full InChI is InChI=1S/C27H35N7O4.C26H30N8O3.C24H24F3N7O2.C24H32N6O5S/c1-15-5-6-20(30-22(15)23(29)36)17-7-9-34(10-8-17)25-31-24(21(35)11-16(2)27(3,4)37)32-26(33-25)38-14-19-12-18(19)13-28;27-15-26(7-8-26)16-37-25-32-22(23(35)30-13-18-3-2-12-36-18)31-24(33-25)34-10-5-17(6-11-34)21-19-4-1-9-28-20(19)14-29-21;25-24(26,27)6-3-19(35)21-31-22(33-23(32-21)36-13-16-10-15(16)11-28)34-8-4-14(5-9-34)18-12-30-20-17(18)2-1-7-29-20;1-16(15-34-2)35-24-28-19(23(31)26-9-12-36(3,32)33)13-21(29-24)30-10-6-17(7-11-30)22-18-5-4-8-25-20(18)14-27-22/h5-6,16-19,37H,7-12,14H2,1-4H3,(H2,29,36);1,4,9,17-18H,2-3,5-8,10-14,16H2,(H,30,35);1-2,7,12,14-16H,3-6,8-10,13H2,(H,29,30);4-5,8,13,16-17H,6-7,9-12,14-15H2,1-3H3,(H,26,31)/t16-,18-,19+;;15-,16+;16-/m0.01/s1.
What are the key properties of cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 2040.32 g/mol, XLogP of 10.13, 36 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 157154996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).