(3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C128H140F15N41O7 — CID 160816889

IUPAC(3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(C)[C@@H](N)CC(=O)N1CCC([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)C1CCN(C(=O)[C@@H]2CCC[C@@H]2N)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@H](N)CC(N)=O)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@H](N)c2ccccc2)CC1.C[C@H](O)[C@@H](N)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C28H27F3N8O.C26H29F3N8O.C26H31F3N8O.C24H26F3N9O2.C24H27F3N8O2/c1-16(17-7-9-39(10-8-17)26(40)23(33)18-5-3-2-4-6-18)37-27-36-13-19(12-32)24(38-27)22-15-35-25-21(22)11-20(14-34-25)28(29,30)31;1-14(15-5-7-37(8-6-15)24(38)18-3-2-4-21(18)31)35-25-34-11-16(10-30)22(36-25)20-13-33-23-19(20)9-17(12-32-23)26(27,28)29;1-14(2)21(31)9-22(38)37-6-4-16(5-7-37)15(3)35-25-34-11-17(10-30)23(36-25)20-13-33-24-19(20)8-18(12-32-24)26(27,28)29;1-12(13-2-4-36(5-3-13)22(38)18(29)7-19(30)37)34-23-33-9-14(8-28)20(35-23)17-11-32-21-16(17)6-15(10-31-21)24(25,26)27;1-12(14-3-5-35(6-4-14)22(37)19(29)13(2)36)33-23-32-9-15(8-28)20(34-23)18-11-31-21-17(18)7-16(10-30-21)24(25,26)27/h2-6,11,13-17,23H,7-10,33H2,1H3,(H,34,35)(H,36,37,38);9,11-15,18,21H,2-8,31H2,1H3,(H,32,33)(H,34,35,36);8,11-16,21H,4-7,9,31H2,1-3H3,(H,32,33)(H,34,35,36);6,9-13,18H,2-5,7,29H2,1H3,(H2,30,37)(H,31,32)(H,33,34,35);7,9-14,19,36H,3-6,29H2,1-2H3,(H,30,31)(H,32,33,34)/t16-,23-;14-,18-,21+;15-,21+;12-,18-;12-,13+,19-/m11111/s1
InChIKeySFADMIAFXBORGZ-DVRQXSMGSA-N
MW2649.78 g/mol
LogP17.86
Rot. Bonds31

About (3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

(3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 160816889) has the molecular formula C128H140F15N41O7 and a molecular weight of 2649.78 g/mol. Its IUPAC name is (3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID160816889
Molecular FormulaC128H140F15N41O7
Molecular Weight2649.78 g/mol
Exact Mass2648.16
IUPAC Name(3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(C)[C@@H](N)CC(=O)N1CCC([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)C1CCN(C(=O)[C@@H]2CCC[C@@H]2N)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@H](N)CC(N)=O)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@H](N)c2ccccc2)CC1.C[C@H](O)[C@@H](N)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C28H27F3N8O.C26H29F3N8O.C26H31F3N8O.C24H26F3N9O2.C24H27F3N8O2/c1-16(17-7-9-39(10-8-17)26(40)23(33)18-5-3-2-4-6-18)37-27-36-13-19(12-32)24(38-27)22-15-35-25-21(22)11-20(14-34-25)28(29,30)31;1-14(15-5-7-37(8-6-15)24(38)18-3-2-4-21(18)31)35-25-34-11-16(10-30)22(36-25)20-13-33-23-19(20)9-17(12-32-23)26(27,28)29;1-14(2)21(31)9-22(38)37-6-4-16(5-7-37)15(3)35-25-34-11-17(10-30)23(36-25)20-13-33-24-19(20)8-18(12-32-24)26(27,28)29;1-12(13-2-4-36(5-3-13)22(38)18(29)7-19(30)37)34-23-33-9-14(8-28)20(35-23)17-11-32-21-16(17)6-15(10-31-21)24(25,26)27;1-12(14-3-5-35(6-4-14)22(37)19(29)13(2)36)33-23-32-9-15(8-28)20(34-23)18-11-31-21-17(18)7-16(10-30-21)24(25,26)27/h2-6,11,13-17,23H,7-10,33H2,1H3,(H,34,35)(H,36,37,38);9,11-15,18,21H,2-8,31H2,1H3,(H,32,33)(H,34,35,36);8,11-16,21H,4-7,9,31H2,1-3H3,(H,32,33)(H,34,35,36);6,9-13,18H,2-5,7,29H2,1H3,(H2,30,37)(H,31,32)(H,33,34,35);7,9-14,19,36H,3-6,29H2,1-2H3,(H,30,31)(H,32,33,34)/t16-,23-;14-,18-,21+;15-,21+;12-,18-;12-,13+,19-/m11111/s1
InChIKeySFADMIAFXBORGZ-DVRQXSMGSA-N
XLogP17.86
TPSA746.37 Ų
H-Bond Donors17
H-Bond Acceptors37
Rotatable Bonds31
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002649.78
LogP ≤ 517.86
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1037

Analyze (3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of (3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 160816889) is (3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]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 (3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for (3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(C)[C@@H](N)CC(=O)N1CCC([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)C1CCN(C(=O)[C@@H]2CCC[C@@H]2N)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@H](N)CC(N)=O)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@H](N)c2ccccc2)CC1.C[C@H](O)[C@@H](N)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 (3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is SFADMIAFXBORGZ-DVRQXSMGSA-N. The full InChI is InChI=1S/C28H27F3N8O.C26H29F3N8O.C26H31F3N8O.C24H26F3N9O2.C24H27F3N8O2/c1-16(17-7-9-39(10-8-17)26(40)23(33)18-5-3-2-4-6-18)37-27-36-13-19(12-32)24(38-27)22-15-35-25-21(22)11-20(14-34-25)28(29,30)31;1-14(15-5-7-37(8-6-15)24(38)18-3-2-4-21(18)31)35-25-34-11-16(10-30)22(36-25)20-13-33-23-19(20)9-17(12-32-23)26(27,28)29;1-14(2)21(31)9-22(38)37-6-4-16(5-7-37)15(3)35-25-34-11-17(10-30)23(36-25)20-13-33-24-19(20)8-18(12-32-24)26(27,28)29;1-12(13-2-4-36(5-3-13)22(38)18(29)7-19(30)37)34-23-33-9-14(8-28)20(35-23)17-11-32-21-16(17)6-15(10-31-21)24(25,26)27;1-12(14-3-5-35(6-4-14)22(37)19(29)13(2)36)33-23-32-9-15(8-28)20(34-23)18-11-31-21-17(18)7-16(10-30-21)24(25,26)27/h2-6,11,13-17,23H,7-10,33H2,1H3,(H,34,35)(H,36,37,38);9,11-15,18,21H,2-8,31H2,1H3,(H,32,33)(H,34,35,36);8,11-16,21H,4-7,9,31H2,1-3H3,(H,32,33)(H,34,35,36);6,9-13,18H,2-5,7,29H2,1H3,(H2,30,37)(H,31,32)(H,33,34,35);7,9-14,19,36H,3-6,29H2,1-2H3,(H,30,31)(H,32,33,34)/t16-,23-;14-,18-,21+;15-,21+;12-,18-;12-,13+,19-/m11111/s1.
What are the key properties of (3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
(3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2649.78 g/mol, XLogP of 17.86, 31 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]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-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 160816889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).