6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide

C24H24F2N6O3 — CID 90154911

IUPAC6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1Nc1cccc(CO)c1
InChIInChI=1S/C24H24F2N6O3/c1-24(2,35)20(26)12-30-23(34)17-11-28-21(32-22-18(25)7-15(9-27)10-29-22)8-19(17)31-16-5-3-4-14(6-16)13-33/h3-8,10-11,20,33,35H,12-13H2,1-2H3,(H,30,34)(H2,28,29,31,32)/t20-/m1/s1
InChIKeyMEBHJWYAIYEKQG-HXUWFJFHSA-N
MW482.49 g/mol
LogP3.31
Rot. Bonds9

About 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide

6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide (PubChem CID 90154911) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide
PubChem CID90154911
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1Nc1cccc(CO)c1
InChIInChI=1S/C24H24F2N6O3/c1-24(2,35)20(26)12-30-23(34)17-11-28-21(32-22-18(25)7-15(9-27)10-29-22)8-19(17)31-16-5-3-4-14(6-16)13-33/h3-8,10-11,20,33,35H,12-13H2,1-2H3,(H,30,34)(H2,28,29,31,32)/t20-/m1/s1
InChIKeyMEBHJWYAIYEKQG-HXUWFJFHSA-N
XLogP3.31
TPSA143.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 44569926
6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 90154381
5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-2-(methylamino)-N-propan-2-ylpyridine-3-carboxamide
CID 156118288
6-(4-cyanoanilino)-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide
CID 137634466
4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-6-(4-fluoroanilino)-N-methylpyridine-3-carboxamide
CID 137644862
7-[6-(2-Hydroxypropan-2-yl)-3-pyridinyl]-5-(3-methoxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66958836
5-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959223
7-[6-(2-Hydroxypropan-2-yl)-3-pyridinyl]-5-(3-hydroxypropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959256
5-[[(2R)-1-hydroxybutan-2-yl]amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959268
5-(4-Hydroxybutylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959538
5-[[(2S)-1-hydroxypropan-2-yl]amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959753
5-[(3-Hydroxy-2,2-dimethylpropyl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959814

Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide (CID 90154911) is 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1Nc1cccc(CO)c1.
What is the InChIKey of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide?
The InChIKey is MEBHJWYAIYEKQG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-24(2,35)20(26)12-30-23(34)17-11-28-21(32-22-18(25)7-15(9-27)10-29-22)8-19(17)31-16-5-3-4-14(6-16)13-33/h3-8,10-11,20,33,35H,12-13H2,1-2H3,(H,30,34)(H2,28,29,31,32)/t20-/m1/s1.
What are the key properties of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide?
6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide has a molecular weight of 482.49 g/mol, XLogP of 3.31, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 90154911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).