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

C23H25FN6O2 — CID 118206147

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCC1
InChIInChI=1S/C23H25FN6O2/c1-23(2,32)19(24)13-28-22(31)17-12-26-20(9-18(17)29-16-4-3-5-16)30-7-6-15-8-14(10-25)11-27-21(15)30/h6-9,11-12,16,19,32H,3-5,13H2,1-2H3,(H,26,29)(H,28,31)/t19-/m1/s1
InChIKeyLCMARHFRAQJUTM-LJQANCHMSA-N
MW436.49 g/mol
LogP3.10
Rot. Bonds7

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 118206147) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID118206147
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCC1
InChIInChI=1S/C23H25FN6O2/c1-23(2,32)19(24)13-28-22(31)17-12-26-20(9-18(17)29-16-4-3-5-16)30-7-6-15-8-14(10-25)11-27-21(15)30/h6-9,11-12,16,19,32H,3-5,13H2,1-2H3,(H,26,29)(H,28,31)/t19-/m1/s1
InChIKeyLCMARHFRAQJUTM-LJQANCHMSA-N
XLogP3.10
TPSA115.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.10
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-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 118206147) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclobutylamino)-N-[(2R)-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-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCC1.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is LCMARHFRAQJUTM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-23(2,32)19(24)13-28-22(31)17-12-26-20(9-18(17)29-16-4-3-5-16)30-7-6-15-8-14(10-25)11-27-21(15)30/h6-9,11-12,16,19,32H,3-5,13H2,1-2H3,(H,26,29)(H,28,31)/t19-/m1/s1.
What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 3.10, 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-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 118206147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).