N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide

C29H37N9O2 — CID 58563361

About N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (PubChem CID 58563361) has the molecular formula C29H37N9O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 58563361
• Molecular Formula: C29H37N9O2
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.31
• IUPAC Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
• SMILES: Cc1ncc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(CN3CCN(C(C)C)CC3)c2)nn1
• InChI: InChI=1S/C29H37N9O2/c1-19(2)37-9-7-36(8-10-37)17-21-11-22(15-30-14-21)24-18-38(35-33-24)25-12-23(16-31-20(25)3)28(39)32-27-13-26(40-34-27)29(4,5)6/h11-16,18-19H,7-10,17H2,1-6H3,(H,32,34,39)
• InChIKey: ZDFURXFSNVOVAQ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 118.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (CID 58563361) is N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(CN3CCN(C(C)C)CC3)c2)nn1.

What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?

The InChIKey is ZDFURXFSNVOVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O2/c1-19(2)37-9-7-36(8-10-37)17-21-11-22(15-30-14-21)24-18-38(35-33-24)25-12-23(16-31-20(25)3)28(39)32-27-13-26(40-34-27)29(4,5)6/h11-16,18-19H,7-10,17H2,1-6H3,(H,32,34,39).

What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?

N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 543.68 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methyl-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58563361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).