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

C26H31FN6O3 — CID 118206154

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyridine-3-carboxamide
SMILESCC1(O)CCC(Nc2cc(-n3ccc4cc(C#N)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1
InChIInChI=1S/C26H31FN6O3/c1-25(2,35)21(27)15-31-24(34)19-14-29-22(11-20(19)32-18-4-7-26(3,36)8-5-18)33-9-6-17-10-16(12-28)13-30-23(17)33/h6,9-11,13-14,18,21,35-36H,4-5,7-8,15H2,1-3H3,(H,29,32)(H,31,34)/t18?,21-,26?/m1/s1
InChIKeySHHNAENUEBJDOX-DRMRFRMASA-N
MW494.57 g/mol
LogP3.24
Rot. Bonds7

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyridine-3-carboxamide (PubChem CID 118206154) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyridine-3-carboxamide
PubChem CID118206154
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyridine-3-carboxamide
SMILESCC1(O)CCC(Nc2cc(-n3ccc4cc(C#N)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1
InChIInChI=1S/C26H31FN6O3/c1-25(2,35)21(27)15-31-24(34)19-14-29-22(11-20(19)32-18-4-7-26(3,36)8-5-18)33-9-6-17-10-16(12-28)13-30-23(17)33/h6,9-11,13-14,18,21,35-36H,4-5,7-8,15H2,1-3H3,(H,29,32)(H,31,34)/t18?,21-,26?/m1/s1
InChIKeySHHNAENUEBJDOX-DRMRFRMASA-N
XLogP3.24
TPSA136.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.24
H-Bond Donors ≤ 54
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-[(4-hydroxy-4-methylcyclohexyl)amino]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-[(4-hydroxy-4-methylcyclohexyl)amino]pyridine-3-carboxamide (CID 118206154) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]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-[(4-hydroxy-4-methylcyclohexyl)amino]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-[(4-hydroxy-4-methylcyclohexyl)amino]pyridine-3-carboxamide is CC1(O)CCC(Nc2cc(-n3ccc4cc(C#N)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyridine-3-carboxamide?
The InChIKey is SHHNAENUEBJDOX-DRMRFRMASA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-25(2,35)21(27)15-31-24(34)19-14-29-22(11-20(19)32-18-4-7-26(3,36)8-5-18)33-9-6-17-10-16(12-28)13-30-23(17)33/h6,9-11,13-14,18,21,35-36H,4-5,7-8,15H2,1-3H3,(H,29,32)(H,31,34)/t18?,21-,26?/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-[(4-hydroxy-4-methylcyclohexyl)amino]pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyridine-3-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 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-[(4-hydroxy-4-methylcyclohexyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 118206154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).