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

C24H27FN6O2 — CID 118206233

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCCC1
InChIInChI=1S/C24H27FN6O2/c1-24(2,33)20(25)14-29-23(32)18-13-27-21(10-19(18)30-17-5-3-4-6-17)31-8-7-16-9-15(11-26)12-28-22(16)31/h7-10,12-13,17,20,33H,3-6,14H2,1-2H3,(H,27,30)(H,29,32)
InChIKeyJPBNJSGETJBRCS-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.49
Rot. Bonds7

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 118206233) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
PubChem CID118206233
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCCC1
InChIInChI=1S/C24H27FN6O2/c1-24(2,33)20(25)14-29-23(32)18-13-27-21(10-19(18)30-17-5-3-4-6-17)31-8-7-16-9-15(11-26)12-28-22(16)31/h7-10,12-13,17,20,33H,3-6,14H2,1-2H3,(H,27,30)(H,29,32)
InChIKeyJPBNJSGETJBRCS-UHFFFAOYSA-N
XLogP3.49
TPSA115.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.49
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)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 118206233) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCCC1.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The InChIKey is JPBNJSGETJBRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-24(2,33)20(25)14-29-23(32)18-13-27-21(10-19(18)30-17-5-3-4-6-17)31-8-7-16-9-15(11-26)12-28-22(16)31/h7-10,12-13,17,20,33H,3-6,14H2,1-2H3,(H,27,30)(H,29,32).
What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.49, 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)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 118206233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).