2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C138H145F18N43O9 — CID 157310987

IUPAC2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(=O)NC1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.CC(=O)NC1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCC(NC(=O)CO)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)C(C)(C)O)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)CN)CC1.C[C@@H](O)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C24H26F3N7O2.2C23H24F3N7O2.2C23H24F3N7O.C22H23F3N8O/c1-13(14-4-6-34(7-5-14)21(35)23(2,3)36)32-22-31-10-15(9-28)19(33-22)18-12-30-20-17(18)8-16(11-29-20)24(25,26)27;1-12(14-3-5-33(6-4-14)21(35)13(2)34)31-22-30-9-15(8-27)19(32-22)18-11-29-20-17(18)7-16(10-28-20)23(24,25)26;1-12(13-2-4-16(5-3-13)32-19(35)11-34)31-22-30-8-14(7-27)20(33-22)18-10-29-21-17(18)6-15(9-28-21)23(24,25)26;2*1-12(14-3-5-17(6-4-14)32-13(2)34)31-22-30-9-15(8-27)20(33-22)19-11-29-21-18(19)7-16(10-28-21)23(24,25)26;1-12(13-2-4-33(5-3-13)18(34)8-27)31-21-30-9-14(7-26)19(32-21)17-11-29-20-16(17)6-15(10-28-20)22(23,24)25/h8,10-14,36H,4-7H2,1-3H3,(H,29,30)(H,31,32,33);7,9-14,34H,3-6H2,1-2H3,(H,28,29)(H,30,31,32);6,8-10,12-13,16,34H,2-5,11H2,1H3,(H,28,29)(H,32,35)(H,30,31,33);2*7,9-12,14,17H,3-6H2,1-2H3,(H,28,29)(H,32,34)(H,30,31,33);6,9-13H,2-5,8,27H2,1H3,(H,28,29)(H,30,31,32)/t13-;12-,13-;12-,13?,16?;2*12-,14?,17?;12-/m111111/s1
InChIKeyBDAPITCXGVMSJO-BDSVJRHCSA-N
MW2891.93 g/mol
LogP22.15
Rot. Bonds31

About 2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 157310987) has the molecular formula C138H145F18N43O9 and a molecular weight of 2891.93 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID157310987
Molecular FormulaC138H145F18N43O9
Molecular Weight2891.93 g/mol
Exact Mass2890.19
IUPAC Name2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(=O)NC1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.CC(=O)NC1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCC(NC(=O)CO)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)C(C)(C)O)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)CN)CC1.C[C@@H](O)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C24H26F3N7O2.2C23H24F3N7O2.2C23H24F3N7O.C22H23F3N8O/c1-13(14-4-6-34(7-5-14)21(35)23(2,3)36)32-22-31-10-15(9-28)19(33-22)18-12-30-20-17(18)8-16(11-29-20)24(25,26)27;1-12(14-3-5-33(6-4-14)21(35)13(2)34)31-22-30-9-15(8-27)19(32-22)18-11-29-20-17(18)7-16(10-28-20)23(24,25)26;1-12(13-2-4-16(5-3-13)32-19(35)11-34)31-22-30-8-14(7-27)20(33-22)18-10-29-21-17(18)6-15(9-28-21)23(24,25)26;2*1-12(14-3-5-17(6-4-14)32-13(2)34)31-22-30-9-15(8-27)20(33-22)19-11-29-21-18(19)7-16(10-28-21)23(24,25)26;1-12(13-2-4-33(5-3-13)18(34)8-27)31-21-30-9-14(7-26)19(32-21)17-11-29-20-16(17)6-15(10-28-20)22(23,24)25/h8,10-14,36H,4-7H2,1-3H3,(H,29,30)(H,31,32,33);7,9-14,34H,3-6H2,1-2H3,(H,28,29)(H,30,31,32);6,8-10,12-13,16,34H,2-5,11H2,1H3,(H,28,29)(H,32,35)(H,30,31,33);2*7,9-12,14,17H,3-6H2,1-2H3,(H,28,29)(H,32,34)(H,30,31,33);6,9-13H,2-5,8,27H2,1H3,(H,28,29)(H,30,31,32)/t13-;12-,13-;12-,13?,16?;2*12-,14?,17?;12-/m111111/s1
InChIKeyBDAPITCXGVMSJO-BDSVJRHCSA-N
XLogP22.15
TPSA776.62 Ų
H-Bond Donors19
H-Bond Acceptors40
Rotatable Bonds31
Heavy Atoms208
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002891.93
LogP ≤ 522.15
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1040

Analyze 2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

Trans-(2R)-N-(4-((1R)-1-(5-cyano-4-(5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-ylamino)ethyl)cyclohexyl)-2-hydroxypropanamide
CID 57465838
2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414347
2-[[(1R)-1-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414402
2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414455
2-[[(1R)-1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414520
2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414572
2-[[(1R)-1-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414584
2-[[(1R)-1-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414590
2-[[(1R)-1-[1-(3-amino-2-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414592
2-[1-[4-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 72277869
2-[[(1R)-1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 90146473
2-[[(1R)-1-[1-(2-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 90146535

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 157310987) is 2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(=O)NC1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.CC(=O)NC1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCC(NC(=O)CO)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)C(C)(C)O)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)CN)CC1.C[C@@H](O)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.
What is the InChIKey of 2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is BDAPITCXGVMSJO-BDSVJRHCSA-N. The full InChI is InChI=1S/C24H26F3N7O2.2C23H24F3N7O2.2C23H24F3N7O.C22H23F3N8O/c1-13(14-4-6-34(7-5-14)21(35)23(2,3)36)32-22-31-10-15(9-28)19(33-22)18-12-30-20-17(18)8-16(11-29-20)24(25,26)27;1-12(14-3-5-33(6-4-14)21(35)13(2)34)31-22-30-9-15(8-27)19(32-22)18-11-29-20-17(18)7-16(10-28-20)23(24,25)26;1-12(13-2-4-16(5-3-13)32-19(35)11-34)31-22-30-8-14(7-27)20(33-22)18-10-29-21-17(18)6-15(9-28-21)23(24,25)26;2*1-12(14-3-5-17(6-4-14)32-13(2)34)31-22-30-9-15(8-27)20(33-22)19-11-29-21-18(19)7-16(10-28-21)23(24,25)26;1-12(13-2-4-33(5-3-13)18(34)8-27)31-21-30-9-14(7-26)19(32-21)17-11-29-20-16(17)6-15(10-28-20)22(23,24)25/h8,10-14,36H,4-7H2,1-3H3,(H,29,30)(H,31,32,33);7,9-14,34H,3-6H2,1-2H3,(H,28,29)(H,30,31,32);6,8-10,12-13,16,34H,2-5,11H2,1H3,(H,28,29)(H,32,35)(H,30,31,33);2*7,9-12,14,17H,3-6H2,1-2H3,(H,28,29)(H,32,34)(H,30,31,33);6,9-13H,2-5,8,27H2,1H3,(H,28,29)(H,30,31,32)/t13-;12-,13-;12-,13?,16?;2*12-,14?,17?;12-/m111111/s1.
What are the key properties of 2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2891.93 g/mol, XLogP of 22.15, 31 rotatable bonds, 19 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157310987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).