2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C106H100F16N38O5 — CID 158263612

IUPAC2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(=O)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1(F)CCN(C(=O)CN)CC1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CN(C(=O)CN)C1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CNC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C23H21F3N8O.C23H22F3N7O2.C22H22F4N8O.C20H19F3N8O.C18H16F3N7/c1-13(14-3-6-34(7-4-14)19(35)2-5-27)32-22-31-10-15(9-28)20(33-22)18-12-30-21-17(18)8-16(11-29-21)23(24,25)26;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(21(23)2-4-34(5-3-21)17(35)8-28)32-20-31-9-13(7-27)18(33-20)16-11-30-19-15(16)6-14(10-29-19)22(24,25)26;1-10(12-8-31(9-12)16(32)4-25)29-19-28-5-11(3-24)17(30-19)15-7-27-18-14(15)2-13(6-26-18)20(21,22)23;1-9(11-4-23-5-11)27-17-26-6-10(3-22)15(28-17)14-8-25-16-13(14)2-12(7-24-16)18(19,20)21/h8,10-14H,2-4,6-7H2,1H3,(H,29,30)(H,31,32,33);7,9-12,14H,3-6H2,1-2H3,(H,28,29)(H,30,31,32);6,9-12H,2-5,8,28H2,1H3,(H,29,30)(H,31,32,33);2,5-7,10,12H,4,8-9,25H2,1H3,(H,26,27)(H,28,29,30);2,6-9,11,23H,4-5H2,1H3,(H,24,25)(H,26,27,28)/t13-;12-;;;/m11.../s1
InChIKeyGIEDWCIZFBKRFL-DEFWDGNHSA-N
MW2290.19 g/mol
LogP15.46
Rot. Bonds24

About 2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 158263612) has the molecular formula C106H100F16N38O5 and a molecular weight of 2290.19 g/mol. Its IUPAC name is 2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID158263612
Molecular FormulaC106H100F16N38O5
Molecular Weight2290.19 g/mol
Exact Mass2288.85
IUPAC Name2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(=O)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1(F)CCN(C(=O)CN)CC1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CN(C(=O)CN)C1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CNC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C23H21F3N8O.C23H22F3N7O2.C22H22F4N8O.C20H19F3N8O.C18H16F3N7/c1-13(14-3-6-34(7-4-14)19(35)2-5-27)32-22-31-10-15(9-28)20(33-22)18-12-30-21-17(18)8-16(11-29-21)23(24,25)26;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(21(23)2-4-34(5-3-21)17(35)8-28)32-20-31-9-13(7-27)18(33-20)16-11-30-19-15(16)6-14(10-29-19)22(24,25)26;1-10(12-8-31(9-12)16(32)4-25)29-19-28-5-11(3-24)17(30-19)15-7-27-18-14(15)2-13(6-26-18)20(21,22)23;1-9(11-4-23-5-11)27-17-26-6-10(3-22)15(28-17)14-8-25-16-13(14)2-12(7-24-16)18(19,20)21/h8,10-14H,2-4,6-7H2,1H3,(H,29,30)(H,31,32,33);7,9-12,14H,3-6H2,1-2H3,(H,28,29)(H,30,31,32);6,9-12H,2-5,8,28H2,1H3,(H,29,30)(H,31,32,33);2,5-7,10,12H,4,8-9,25H2,1H3,(H,26,27)(H,28,29,30);2,6-9,11,23H,4-5H2,1H3,(H,24,25)(H,26,27,28)/t13-;12-;;;/m11.../s1
InChIKeyGIEDWCIZFBKRFL-DEFWDGNHSA-N
XLogP15.46
TPSA637.57 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds24
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002290.19
LogP ≤ 515.46
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)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

2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414333
2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414340
2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide
CID 59414357
2-[[(1R)-1-[1-(azetidine-3-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414370
2-[[(1R)-1-[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414392
2-[[(1R)-1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414433
2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414470
2-[[(1R)-1-[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414487
2-[[(1R)-1-[1-[(2R)-2-amino-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414522
2-[[(1R)-1-[1-[(2R)-2-amino-3-cyanopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414610
2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414620
2-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 68188650

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 158263612) is 2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)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-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(=O)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1(F)CCN(C(=O)CN)CC1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CN(C(=O)CN)C1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CNC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)CC#N)CC1.
What is the InChIKey of 2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is GIEDWCIZFBKRFL-DEFWDGNHSA-N. The full InChI is InChI=1S/C23H21F3N8O.C23H22F3N7O2.C22H22F4N8O.C20H19F3N8O.C18H16F3N7/c1-13(14-3-6-34(7-4-14)19(35)2-5-27)32-22-31-10-15(9-28)20(33-22)18-12-30-21-17(18)8-16(11-29-21)23(24,25)26;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(21(23)2-4-34(5-3-21)17(35)8-28)32-20-31-9-13(7-27)18(33-20)16-11-30-19-15(16)6-14(10-29-19)22(24,25)26;1-10(12-8-31(9-12)16(32)4-25)29-19-28-5-11(3-24)17(30-19)15-7-27-18-14(15)2-13(6-26-18)20(21,22)23;1-9(11-4-23-5-11)27-17-26-6-10(3-22)15(28-17)14-8-25-16-13(14)2-12(7-24-16)18(19,20)21/h8,10-14H,2-4,6-7H2,1H3,(H,29,30)(H,31,32,33);7,9-12,14H,3-6H2,1-2H3,(H,28,29)(H,30,31,32);6,9-12H,2-5,8,28H2,1H3,(H,29,30)(H,31,32,33);2,5-7,10,12H,4,8-9,25H2,1H3,(H,26,27)(H,28,29,30);2,6-9,11,23H,4-5H2,1H3,(H,24,25)(H,26,27,28)/t13-;12-;;;/m11.../s1.
What are the key properties of 2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2290.19 g/mol, XLogP of 15.46, 24 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-aminoacetyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-aminoacetyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(azetidin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-cyanoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158263612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).