3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide

C22H16FN5O2 — CID 171819887

IUPAC3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCc1ccc(O)c(C)c1-c1cc(C(N)=O)nc2c1c(C#N)cn2-c1ncccc1F
InChIInChI=1S/C22H16FN5O2/c1-11-5-6-17(29)12(2)18(11)14-8-16(20(25)30)27-22-19(14)13(9-24)10-28(22)21-15(23)4-3-7-26-21/h3-8,10,29H,1-2H3,(H2,25,30)
InChIKeyQHQCJXMUPBOERV-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.52
Rot. Bonds3

About 3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide

3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 171819887) has the molecular formula C22H16FN5O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID171819887
Molecular FormulaC22H16FN5O2
Molecular Weight401.40 g/mol
Exact Mass401.13
IUPAC Name3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCc1ccc(O)c(C)c1-c1cc(C(N)=O)nc2c1c(C#N)cn2-c1ncccc1F
InChIInChI=1S/C22H16FN5O2/c1-11-5-6-17(29)12(2)18(11)14-8-16(20(25)30)27-22-19(14)13(9-24)10-28(22)21-15(23)4-3-7-26-21/h3-8,10,29H,1-2H3,(H2,25,30)
InChIKeyQHQCJXMUPBOERV-UHFFFAOYSA-N
XLogP3.52
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide (CID 171819887) is 3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide is Cc1ccc(O)c(C)c1-c1cc(C(N)=O)nc2c1c(C#N)cn2-c1ncccc1F.
What is the InChIKey of 3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is QHQCJXMUPBOERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2/c1-11-5-6-17(29)12(2)18(11)14-8-16(20(25)30)27-22-19(14)13(9-24)10-28(22)21-15(23)4-3-7-26-21/h3-8,10,29H,1-2H3,(H2,25,30).
What are the key properties of 3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide?
3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 401.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 171819887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).