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

C25H27F3N6O3 — CID 118206122

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCCC(F)(F)C1O
InChIInChI=1S/C25H27F3N6O3/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/h5,7-9,11-12,17,19,21,35,37H,3-4,6,13H2,1-2H3,(H,30,33)(H,32,36)
InChIKeyDSBNRDYBJHRFPR-UHFFFAOYSA-N
MW516.52 g/mol
LogP3.09
Rot. Bonds7

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 118206122) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
PubChem CID118206122
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCCC(F)(F)C1O
InChIInChI=1S/C25H27F3N6O3/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/h5,7-9,11-12,17,19,21,35,37H,3-4,6,13H2,1-2H3,(H,30,33)(H,32,36)
InChIKeyDSBNRDYBJHRFPR-UHFFFAOYSA-N
XLogP3.09
TPSA136.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide with MolForge

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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-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 118206122) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCCC(F)(F)C1O.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The InChIKey is DSBNRDYBJHRFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/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/h5,7-9,11-12,17,19,21,35,37H,3-4,6,13H2,1-2H3,(H,30,33)(H,32,36).
What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 118206122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).