2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide

C116H114ClF13N30O7 — CID 160692479

About 2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide

2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide (PubChem CID 160692479) has the molecular formula C116H114ClF13N30O7 and a molecular weight of 2322.82 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: 2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide
• PubChem CID: 160692479
• Molecular Formula: C116H114ClF13N30O7
• Molecular Weight: 2322.82 g/mol
• Exact Mass: 2320.90
• IUPAC Name: 2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide
• SMILES: C#Cc1cc(F)c(C[C@@H]2CCC[C@H](CC(=O)N3CCOCC3)C2)nc1-c1c[nH]c2ncc(Cl)cc12.CC(=O)[C@H]1CCCC[C@@H]1Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.CC[C@]1(C(C)=O)CCCC[C@@H]1Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.COCC(=O)N[C@@H]1CCC[C@H](Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)C1.N#Cc1cnc(N[C@H]2CCC[C@@H](NC(=O)C3CC3)C2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
• InChI: InChI=1S/C27H28ClFN4O2.C23H22F3N7O.C23H23F3N6O.C22H22F3N7O2.C21H19F3N6O/c1-2-19-13-23(29)24(32-26(19)22-16-31-27-21(22)14-20(28)15-30-27)11-17-4-3-5-18(10-17)12-25(34)33-6-8-35-9-7-33;24-23(25,26)14-6-17-18(11-29-20(17)28-10-14)19-13(8-27)9-30-22(33-19)32-16-3-1-2-15(7-16)31-21(34)12-4-5-12;1-3-22(13(2)33)7-5-4-6-18(22)31-21-30-10-14(9-27)19(32-21)17-12-29-20-16(17)8-15(11-28-20)23(24,25)26;1-34-11-18(33)30-14-3-2-4-15(6-14)31-21-29-8-12(7-26)19(32-21)17-10-28-20-16(17)5-13(9-27-20)22(23,24)25;1-11(31)14-4-2-3-5-17(14)29-20-28-8-12(7-25)18(30-20)16-10-27-19-15(16)6-13(9-26-19)21(22,23)24/h1,13-18H,3-12H2,(H,30,31);6,9-12,15-16H,1-5,7H2,(H,28,29)(H,31,34)(H,30,32,33);8,10-12,18H,3-7H2,1-2H3,(H,28,29)(H,30,31,32);5,8-10,14-15H,2-4,6,11H2,1H3,(H,27,28)(H,30,33)(H,29,31,32);6,8-10,14,17H,2-5H2,1H3,(H,26,27)(H,28,29,30)/t17-,18+;15-,16+;18-,22+;14-,15+;14-,17+/m11011/s1
• InChIKey: RPOVBIDUFSYMPL-INWZFTTDSA-N
• XLogP: 22.27
• TPSA: 533.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2322.82
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide?

The IUPAC name of 2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide (CID 160692479) is 2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide.

What is the SMILES notation for 2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide?

The canonical SMILES for 2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide is C#Cc1cc(F)c(C[C@@H]2CCC[C@H](CC(=O)N3CCOCC3)C2)nc1-c1c[nH]c2ncc(Cl)cc12.CC(=O)[C@H]1CCCC[C@@H]1Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.CC[C@]1(C(C)=O)CCCC[C@@H]1Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.COCC(=O)N[C@@H]1CCC[C@H](Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)C1.N#Cc1cnc(N[C@H]2CCC[C@@H](NC(=O)C3CC3)C2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.

What is the InChIKey of 2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide?

The InChIKey is RPOVBIDUFSYMPL-INWZFTTDSA-N. The full InChI is InChI=1S/C27H28ClFN4O2.C23H22F3N7O.C23H23F3N6O.C22H22F3N7O2.C21H19F3N6O/c1-2-19-13-23(29)24(32-26(19)22-16-31-27-21(22)14-20(28)15-30-27)11-17-4-3-5-18(10-17)12-25(34)33-6-8-35-9-7-33;24-23(25,26)14-6-17-18(11-29-20(17)28-10-14)19-13(8-27)9-30-22(33-19)32-16-3-1-2-15(7-16)31-21(34)12-4-5-12;1-3-22(13(2)33)7-5-4-6-18(22)31-21-30-10-14(9-27)19(32-21)17-12-29-20-16(17)8-15(11-28-20)23(24,25)26;1-34-11-18(33)30-14-3-2-4-15(6-14)31-21-29-8-12(7-26)19(32-21)17-10-28-20-16(17)5-13(9-27-20)22(23,24)25;1-11(31)14-4-2-3-5-17(14)29-20-28-8-12(7-25)18(30-20)16-10-27-19-15(16)6-13(9-26-19)21(22,23)24/h1,13-18H,3-12H2,(H,30,31);6,9-12,15-16H,1-5,7H2,(H,28,29)(H,31,34)(H,30,32,33);8,10-12,18H,3-7H2,1-2H3,(H,28,29)(H,30,31,32);5,8-10,14-15H,2-4,6,11H2,1H3,(H,27,28)(H,30,33)(H,29,31,32);6,8-10,14,17H,2-5H2,1H3,(H,26,27)(H,28,29,30)/t17-,18+;15-,16+;18-,22+;14-,15+;14-,17+/m11011/s1.

What are the key properties of 2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide?

2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide has a molecular weight of 2322.82 g/mol, XLogP of 22.27, 25 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2S)-2-acetylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S,2S)-2-acetyl-2-ethylcyclohexyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;N-[(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide is sourced from PubChem (CID 160692479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).