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

C22H23FN6O3 — CID 118206626

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1COC1
InChIInChI=1S/C22H23FN6O3/c1-22(2,31)18(23)10-27-21(30)16-9-25-19(6-17(16)28-15-11-32-12-15)29-4-3-14-5-13(7-24)8-26-20(14)29/h3-6,8-9,15,18,31H,10-12H2,1-2H3,(H,25,28)(H,27,30)/t18-/m1/s1
InChIKeyQVMPRTWTYQYTFA-GOSISDBHSA-N
MW438.46 g/mol
LogP1.94
Rot. Bonds7

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide (PubChem CID 118206626) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide
PubChem CID118206626
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1COC1
InChIInChI=1S/C22H23FN6O3/c1-22(2,31)18(23)10-27-21(30)16-9-25-19(6-17(16)28-15-11-32-12-15)29-4-3-14-5-13(7-24)8-26-20(14)29/h3-6,8-9,15,18,31H,10-12H2,1-2H3,(H,25,28)(H,27,30)/t18-/m1/s1
InChIKeyQVMPRTWTYQYTFA-GOSISDBHSA-N
XLogP1.94
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 51.94
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-(oxetan-3-ylamino)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-(oxetan-3-ylamino)pyridine-3-carboxamide (CID 118206626) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)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-(oxetan-3-ylamino)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-(oxetan-3-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1COC1.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide?
The InChIKey is QVMPRTWTYQYTFA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-22(2,31)18(23)10-27-21(30)16-9-25-19(6-17(16)28-15-11-32-12-15)29-4-3-14-5-13(7-24)8-26-20(14)29/h3-6,8-9,15,18,31H,10-12H2,1-2H3,(H,25,28)(H,27,30)/t18-/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-(oxetan-3-ylamino)pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)pyridine-3-carboxamide has a molecular weight of 438.46 g/mol, XLogP of 1.94, 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-(oxetan-3-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118206626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).