6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide

C27H34FN7O3 — CID 118206914

IUPAC6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H]1CCC[C@@H](Nc2cc(-n3ncc4cc(C#N)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
InChIInChI=1S/C27H34FN7O3/c1-26(2,37)18-6-5-7-19(9-18)34-21-10-23(35-24-17(13-33-35)8-16(11-29)12-31-24)30-14-20(21)25(36)32-15-22(28)27(3,4)38/h8,10,12-14,18-19,22,37-38H,5-7,9,15H2,1-4H3,(H,30,34)(H,32,36)/t18-,19+,22+/m0/s1
InChIKeySBXZUIJSOTWVRQ-NNMXDRDESA-N
MW523.61 g/mol
LogP3.27
Rot. Bonds8

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

6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 118206914) has the molecular formula C27H34FN7O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide
PubChem CID118206914
Molecular FormulaC27H34FN7O3
Molecular Weight523.61 g/mol
Exact Mass523.27
IUPAC Name6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H]1CCC[C@@H](Nc2cc(-n3ncc4cc(C#N)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
InChIInChI=1S/C27H34FN7O3/c1-26(2,37)18-6-5-7-19(9-18)34-21-10-23(35-24-17(13-33-35)8-16(11-29)12-31-24)30-14-20(21)25(36)32-15-22(28)27(3,4)38/h8,10,12-14,18-19,22,37-38H,5-7,9,15H2,1-4H3,(H,30,34)(H,32,36)/t18-,19+,22+/m0/s1
InChIKeySBXZUIJSOTWVRQ-NNMXDRDESA-N
XLogP3.27
TPSA148.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide (CID 118206914) is 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H]1CCC[C@@H](Nc2cc(-n3ncc4cc(C#N)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1.
What is the InChIKey of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide?
The InChIKey is SBXZUIJSOTWVRQ-NNMXDRDESA-N. The full InChI is InChI=1S/C27H34FN7O3/c1-26(2,37)18-6-5-7-19(9-18)34-21-10-23(35-24-17(13-33-35)8-16(11-29)12-31-24)30-14-20(21)25(36)32-15-22(28)27(3,4)38/h8,10,12-14,18-19,22,37-38H,5-7,9,15H2,1-4H3,(H,30,34)(H,32,36)/t18-,19+,22+/m0/s1.
What are the key properties of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide?
6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 118206914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).