5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide

C24H25FN4O4 — CID 135360361

IUPAC5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCN(CC(O)c3ccc4c(c3C)COC4=O)C[C@H]2F)ncc1C#N
InChIInChI=1S/C24H25FN4O4/c1-13-7-21(27-9-15(13)8-26)23(31)28-20-5-6-29(10-19(20)25)11-22(30)16-3-4-17-18(14(16)2)12-33-24(17)32/h3-4,7,9,19-20,22,30H,5-6,10-12H2,1-2H3,(H,28,31)/t19-,20+,22?/m1/s1
InChIKeyYWCSLEAXKGPUJN-MFCMXAAESA-N
MW452.49 g/mol
LogP2.12
Rot. Bonds5

About 5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide

5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide (PubChem CID 135360361) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide
PubChem CID135360361
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCN(CC(O)c3ccc4c(c3C)COC4=O)C[C@H]2F)ncc1C#N
InChIInChI=1S/C24H25FN4O4/c1-13-7-21(27-9-15(13)8-26)23(31)28-20-5-6-29(10-19(20)25)11-22(30)16-3-4-17-18(14(16)2)12-33-24(17)32/h3-4,7,9,19-20,22,30H,5-6,10-12H2,1-2H3,(H,28,31)/t19-,20+,22?/m1/s1
InChIKeyYWCSLEAXKGPUJN-MFCMXAAESA-N
XLogP2.12
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide?
The IUPAC name of 5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide (CID 135360361) is 5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide?
The canonical SMILES for 5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide is Cc1cc(C(=O)N[C@H]2CCN(CC(O)c3ccc4c(c3C)COC4=O)C[C@H]2F)ncc1C#N.
What is the InChIKey of 5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide?
The InChIKey is YWCSLEAXKGPUJN-MFCMXAAESA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-13-7-21(27-9-15(13)8-26)23(31)28-20-5-6-29(10-19(20)25)11-22(30)16-3-4-17-18(14(16)2)12-33-24(17)32/h3-4,7,9,19-20,22,30H,5-6,10-12H2,1-2H3,(H,28,31)/t19-,20+,22?/m1/s1.
What are the key properties of 5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide?
5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(3R,4S)-3-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 135360361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).