6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide

C21H28N4O3 — CID 156584810

IUPAC6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NC2CCC2)C[C@H]1NC(=O)c1ccc(C#N)nc1
InChIInChI=1S/C21H28N4O3/c1-2-10-28-19-9-7-14(20(26)24-16-4-3-5-16)11-18(19)25-21(27)15-6-8-17(12-22)23-13-15/h6,8,13-14,16,18-19H,2-5,7,9-11H2,1H3,(H,24,26)(H,25,27)/t14-,18+,19+/m0/s1
InChIKeyYQJXOAQOWBDZNE-GDIGMMSISA-N
MW384.48 g/mol
LogP2.32
Rot. Bonds7

About 6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide

6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide (PubChem CID 156584810) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide
PubChem CID156584810
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NC2CCC2)C[C@H]1NC(=O)c1ccc(C#N)nc1
InChIInChI=1S/C21H28N4O3/c1-2-10-28-19-9-7-14(20(26)24-16-4-3-5-16)11-18(19)25-21(27)15-6-8-17(12-22)23-13-15/h6,8,13-14,16,18-19H,2-5,7,9-11H2,1H3,(H,24,26)(H,25,27)/t14-,18+,19+/m0/s1
InChIKeyYQJXOAQOWBDZNE-GDIGMMSISA-N
XLogP2.32
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide (CID 156584810) is 6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide is CCCO[C@@H]1CC[C@H](C(=O)NC2CCC2)C[C@H]1NC(=O)c1ccc(C#N)nc1.
What is the InChIKey of 6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide?
The InChIKey is YQJXOAQOWBDZNE-GDIGMMSISA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-10-28-19-9-7-14(20(26)24-16-4-3-5-16)11-18(19)25-21(27)15-6-8-17(12-22)23-13-15/h6,8,13-14,16,18-19H,2-5,7,9-11H2,1H3,(H,24,26)(H,25,27)/t14-,18+,19+/m0/s1.
What are the key properties of 6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide?
6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 156584810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).