6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide

C26H25FN6O3 — CID 118207024

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1Nc1cccc(CO)c1
InChIInChI=1S/C26H25FN6O3/c1-26(2,36)22(27)14-31-25(35)20-13-29-23(10-21(20)32-19-5-3-4-16(9-19)15-34)33-7-6-18-8-17(11-28)12-30-24(18)33/h3-10,12-13,22,34,36H,14-15H2,1-2H3,(H,29,32)(H,31,35)/t22-/m1/s1
InChIKeyAVCIGXLBEFEMJC-JOCHJYFZSA-N
MW488.52 g/mol
LogP3.37
Rot. Bonds8

About 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide (PubChem CID 118207024) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide
PubChem CID118207024
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1Nc1cccc(CO)c1
InChIInChI=1S/C26H25FN6O3/c1-26(2,36)22(27)14-31-25(35)20-13-29-23(10-21(20)32-19-5-3-4-16(9-19)15-34)33-7-6-18-8-17(11-28)12-30-24(18)33/h3-10,12-13,22,34,36H,14-15H2,1-2H3,(H,29,32)(H,31,35)/t22-/m1/s1
InChIKeyAVCIGXLBEFEMJC-JOCHJYFZSA-N
XLogP3.37
TPSA136.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide (CID 118207024) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1Nc1cccc(CO)c1.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide?
The InChIKey is AVCIGXLBEFEMJC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-26(2,36)22(27)14-31-25(35)20-13-29-23(10-21(20)32-19-5-3-4-16(9-19)15-34)33-7-6-18-8-17(11-28)12-30-24(18)33/h3-10,12-13,22,34,36H,14-15H2,1-2H3,(H,29,32)(H,31,35)/t22-/m1/s1.
What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide has a molecular weight of 488.52 g/mol, XLogP of 3.37, 8 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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 118207024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).