6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

C22H26N4O2 — CID 44569926

IUPAC6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1cc(Nc2cccc(C#N)c2)ncc1C(=O)NCC1CCOCC1
InChIInChI=1S/C22H26N4O2/c1-15(2)19-11-21(26-18-5-3-4-17(10-18)12-23)24-14-20(19)22(27)25-13-16-6-8-28-9-7-16/h3-5,10-11,14-16H,6-9,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyPRLBXPYPLSZEJV-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.98
Rot. Bonds6

About 6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (PubChem CID 44569926) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
PubChem CID44569926
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1cc(Nc2cccc(C#N)c2)ncc1C(=O)NCC1CCOCC1
InChIInChI=1S/C22H26N4O2/c1-15(2)19-11-21(26-18-5-3-4-17(10-18)12-23)24-14-20(19)22(27)25-13-16-6-8-28-9-7-16/h3-5,10-11,14-16H,6-9,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyPRLBXPYPLSZEJV-UHFFFAOYSA-N
XLogP3.98
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (CID 44569926) is 6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is CC(C)c1cc(Nc2cccc(C#N)c2)ncc1C(=O)NCC1CCOCC1.
What is the InChIKey of 6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The InChIKey is PRLBXPYPLSZEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15(2)19-11-21(26-18-5-3-4-17(10-18)12-23)24-14-20(19)22(27)25-13-16-6-8-28-9-7-16/h3-5,10-11,14-16H,6-9,13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 44569926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).