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

C23H25FN6O3 — CID 118206515

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-oxolan-3-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@@H]1CCOC1
InChIInChI=1S/C23H25FN6O3/c1-23(2,32)19(24)12-28-22(31)17-11-26-20(8-18(17)29-16-4-6-33-13-16)30-5-3-15-7-14(9-25)10-27-21(15)30/h3,5,7-8,10-11,16,19,32H,4,6,12-13H2,1-2H3,(H,26,29)(H,28,31)/t16-,19-/m1/s1
InChIKeyIFSGHUOXHSLSNT-VQIMIIECSA-N
MW452.49 g/mol
LogP2.33
Rot. Bonds7

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-oxolan-3-yl]amino]pyridine-3-carboxamide (PubChem CID 118206515) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-oxolan-3-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-oxolan-3-yl]amino]pyridine-3-carboxamide
PubChem CID118206515
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-oxolan-3-yl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@@H]1CCOC1
InChIInChI=1S/C23H25FN6O3/c1-23(2,32)19(24)12-28-22(31)17-11-26-20(8-18(17)29-16-4-6-33-13-16)30-5-3-15-7-14(9-25)10-27-21(15)30/h3,5,7-8,10-11,16,19,32H,4,6,12-13H2,1-2H3,(H,26,29)(H,28,31)/t16-,19-/m1/s1
InChIKeyIFSGHUOXHSLSNT-VQIMIIECSA-N
XLogP2.33
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.33
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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-oxolan-3-yl]amino]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-[[(3R)-oxolan-3-yl]amino]pyridine-3-carboxamide (CID 118206515) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-oxolan-3-yl]amino]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-[[(3R)-oxolan-3-yl]amino]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-[[(3R)-oxolan-3-yl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@@H]1CCOC1.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-oxolan-3-yl]amino]pyridine-3-carboxamide?
The InChIKey is IFSGHUOXHSLSNT-VQIMIIECSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-23(2,32)19(24)12-28-22(31)17-11-26-20(8-18(17)29-16-4-6-33-13-16)30-5-3-15-7-14(9-25)10-27-21(15)30/h3,5,7-8,10-11,16,19,32H,4,6,12-13H2,1-2H3,(H,26,29)(H,28,31)/t16-,19-/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-[[(3R)-oxolan-3-yl]amino]pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-oxolan-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.33, 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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-oxolan-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 118206515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).