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

C28H35N9O2 — CID 58563418

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

N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (PubChem CID 58563418) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 58563418
• Molecular Formula: C28H35N9O2
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.29
• IUPAC Name: N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
• SMILES: Cc1ncc(C(=O)Nc2cc(C(C)(C)C)no2)cc1-n1cc(-c2cncc(N3CCN(C(C)C)CC3)c2)nn1
• InChI: InChI=1S/C28H35N9O2/c1-18(2)35-7-9-36(10-8-35)22-11-20(14-29-16-22)23-17-37(34-32-23)24-12-21(15-30-19(24)3)27(38)31-26-13-25(33-39-26)28(4,5)6/h11-18H,7-10H2,1-6H3,(H,31,38)
• InChIKey: LYYHVGSIMIKHOW-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 118.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (CID 58563418) is N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(C(C)(C)C)no2)cc1-n1cc(-c2cncc(N3CCN(C(C)C)CC3)c2)nn1.

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

The InChIKey is LYYHVGSIMIKHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-18(2)35-7-9-36(10-8-35)22-11-20(14-29-16-22)23-17-37(34-32-23)24-12-21(15-30-19(24)3)27(38)31-26-13-25(33-39-26)28(4,5)6/h11-18H,7-10H2,1-6H3,(H,31,38).

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

N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58563418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).