3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide

C22H20N4O2 — CID 45138550

IUPAC3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(-c3cnccc3C#N)c2)nc1
InChIInChI=1S/C22H20N4O2/c1-14-3-4-21(25-11-14)18-7-17(20-12-24-6-5-16(20)10-23)8-19(9-18)22(28)26-15(2)13-27/h3-9,11-12,15,27H,13H2,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyXKMZRRNUAVYWTE-HNNXBMFYSA-N
MW372.43 g/mol
LogP3.10
Rot. Bonds5

About 3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide

3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide (PubChem CID 45138550) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide
PubChem CID45138550
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(-c3cnccc3C#N)c2)nc1
InChIInChI=1S/C22H20N4O2/c1-14-3-4-21(25-11-14)18-7-17(20-12-24-6-5-16(20)10-23)8-19(9-18)22(28)26-15(2)13-27/h3-9,11-12,15,27H,13H2,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyXKMZRRNUAVYWTE-HNNXBMFYSA-N
XLogP3.10
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide?
The IUPAC name of 3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide (CID 45138550) is 3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide is Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(-c3cnccc3C#N)c2)nc1.
What is the InChIKey of 3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide?
The InChIKey is XKMZRRNUAVYWTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-14-3-4-21(25-11-14)18-7-17(20-12-24-6-5-16(20)10-23)8-19(9-18)22(28)26-15(2)13-27/h3-9,11-12,15,27H,13H2,1-2H3,(H,26,28)/t15-/m0/s1.
What are the key properties of 3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide?
3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide has a molecular weight of 372.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-3-pyridinyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 45138550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).