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

C24H26F2N6O3 — CID 118206391

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1COCCC1F
InChIInChI=1S/C24H26F2N6O3/c1-24(2,34)20(26)12-30-23(33)16-11-28-21(8-18(16)31-19-13-35-6-4-17(19)25)32-5-3-15-7-14(9-27)10-29-22(15)32/h3,5,7-8,10-11,17,19-20,34H,4,6,12-13H2,1-2H3,(H,28,31)(H,30,33)
InChIKeyBPXCKMBHLGPGJT-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.67
Rot. Bonds7

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide (PubChem CID 118206391) has the molecular formula C24H26F2N6O3 and a molecular weight of 484.51 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide
PubChem CID118206391
Molecular FormulaC24H26F2N6O3
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1COCCC1F
InChIInChI=1S/C24H26F2N6O3/c1-24(2,34)20(26)12-30-23(33)16-11-28-21(8-18(16)31-19-13-35-6-4-17(19)25)32-5-3-15-7-14(9-27)10-29-22(15)32/h3,5,7-8,10-11,17,19-20,34H,4,6,12-13H2,1-2H3,(H,28,31)(H,30,33)
InChIKeyBPXCKMBHLGPGJT-UHFFFAOYSA-N
XLogP2.67
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide?
The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide (CID 118206391) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1COCCC1F.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide?
The InChIKey is BPXCKMBHLGPGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O3/c1-24(2,34)20(26)12-30-23(33)16-11-28-21(8-18(16)31-19-13-35-6-4-17(19)25)32-5-3-15-7-14(9-27)10-29-22(15)32/h3,5,7-8,10-11,17,19-20,34H,4,6,12-13H2,1-2H3,(H,28,31)(H,30,33).
What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide has a molecular weight of 484.51 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 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-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-fluorooxan-3-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 118206391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).