N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide

C17H22N4O2 — CID 87849842

IUPACN-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESN#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
InChIInChI=1S/C17H22N4O2/c18-8-11-20-17(23)15(12-13-4-2-1-3-5-13)21-16(22)14-6-9-19-10-7-14/h6-7,9-10,13,15H,1-5,11-12H2,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyJHDPDJPFRRHLNB-HNNXBMFYSA-N
MW314.39 g/mol
LogP1.79
Rot. Bonds6

About N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide

N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 87849842) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
PubChem CID87849842
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESN#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
InChIInChI=1S/C17H22N4O2/c18-8-11-20-17(23)15(12-13-4-2-1-3-5-13)21-16(22)14-6-9-19-10-7-14/h6-7,9-10,13,15H,1-5,11-12H2,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyJHDPDJPFRRHLNB-HNNXBMFYSA-N
XLogP1.79
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 87849842) is N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide is N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide?
The InChIKey is JHDPDJPFRRHLNB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O2/c18-8-11-20-17(23)15(12-13-4-2-1-3-5-13)21-16(22)14-6-9-19-10-7-14/h6-7,9-10,13,15H,1-5,11-12H2,(H,20,23)(H,21,22)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide?
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 87849842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).