2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C29H32N4O4 — CID 134609425

About 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609425) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
• PubChem CID: 134609425
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
• SMILES: CCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1C1(CO)CCOC1
• InChI: InChI=1S/C29H32N4O4/c1-5-37-27-24(29(17-34)9-11-36-18-29)12-21(15-32-27)23-14-22(7-6-19(23)2)33-26(35)20-8-10-31-25(13-20)28(3,4)16-30/h6-8,10,12-15,34H,5,9,11,17-18H2,1-4H3,(H,33,35)
• InChIKey: FXBNKARFXIZURO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 117.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609425) is 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is CCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1C1(CO)CCOC1.

What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The InChIKey is FXBNKARFXIZURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-5-37-27-24(29(17-34)9-11-36-18-29)12-21(15-32-27)23-14-22(7-6-19(23)2)33-26(35)20-8-10-31-25(13-20)28(3,4)16-30/h6-8,10,12-15,34H,5,9,11,17-18H2,1-4H3,(H,33,35).

What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[3-(hydroxymethyl)oxolan-3-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).