6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate

C39H44ClF5N8O6 — CID 159520883

About 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate (PubChem CID 159520883) has the molecular formula C39H44ClF5N8O6 and a molecular weight of 851.27 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate
• PubChem CID: 159520883
• Molecular Formula: C39H44ClF5N8O6
• Molecular Weight: 851.27 g/mol
• Exact Mass: 850.30
• IUPAC Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCCC(F)(F)C1O.CCOC(=O)c1cnc(Cl)cc1N[C@H]1CCCC(F)(F)[C@@H]1O
• InChI: InChI=1S/C25H27F3N6O3.C14H17ClF2N2O3/c1-24(2,37)19(26)13-32-23(36)16-12-30-20(34-7-5-15-8-14(10-29)11-31-22(15)34)9-18(16)33-17-4-3-6-25(27,28)21(17)35;1-2-22-13(21)8-7-18-11(15)6-10(8)19-9-4-3-5-14(16,17)12(9)20/h5,7-9,11-12,17,19,21,35,37H,3-4,6,13H2,1-2H3,(H,30,33)(H,32,36);6-7,9,12,20H,2-5H2,1H3,(H,18,19)/t17?,19-,21?;9-,12+/m10/s1
• InChIKey: MBTXTDWSHFHGPD-AEXNPHPUSA-N
• XLogP: 5.96
• TPSA: 207.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	851.27
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate?

The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate (CID 159520883) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate.

What is the SMILES notation for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate?

The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCCC(F)(F)C1O.CCOC(=O)c1cnc(Cl)cc1N[C@H]1CCCC(F)(F)[C@@H]1O.

What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate?

The InChIKey is MBTXTDWSHFHGPD-AEXNPHPUSA-N. The full InChI is InChI=1S/C25H27F3N6O3.C14H17ClF2N2O3/c1-24(2,37)19(26)13-32-23(36)16-12-30-20(34-7-5-15-8-14(10-29)11-31-22(15)34)9-18(16)33-17-4-3-6-25(27,28)21(17)35;1-2-22-13(21)8-7-18-11(15)6-10(8)19-9-4-3-5-14(16,17)12(9)20/h5,7-9,11-12,17,19,21,35,37H,3-4,6,13H2,1-2H3,(H,30,33)(H,32,36);6-7,9,12,20H,2-5H2,1H3,(H,18,19)/t17?,19-,21?;9-,12+/m10/s1.

What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate?

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate has a molecular weight of 851.27 g/mol, XLogP of 5.96, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethyl 6-chloro-4-[[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 159520883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).