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

C22H26N6O2 — CID 118205974

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NCCC(C)(C)O
InChIInChI=1S/C22H26N6O2/c1-14(2)27-18-10-19(25-13-17(18)21(29)24-7-6-22(3,4)30)28-8-5-16-9-15(11-23)12-26-20(16)28/h5,8-10,12-14,30H,6-7H2,1-4H3,(H,24,29)(H,25,27)
InChIKeyCMEAVEMZAITVDH-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.00
Rot. Bonds7

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 118205974) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID118205974
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NCCC(C)(C)O
InChIInChI=1S/C22H26N6O2/c1-14(2)27-18-10-19(25-13-17(18)21(29)24-7-6-22(3,4)30)28-8-5-16-9-15(11-23)12-26-20(16)28/h5,8-10,12-14,30H,6-7H2,1-4H3,(H,24,29)(H,25,27)
InChIKeyCMEAVEMZAITVDH-UHFFFAOYSA-N
XLogP3.00
TPSA115.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 118205974) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NCCC(C)(C)O.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is CMEAVEMZAITVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-14(2)27-18-10-19(25-13-17(18)21(29)24-7-6-22(3,4)30)28-8-5-16-9-15(11-23)12-26-20(16)28/h5,8-10,12-14,30H,6-7H2,1-4H3,(H,24,29)(H,25,27).
What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118205974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).