4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide

C31H36N8O3 — CID 25073378

About 4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide

4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide (PubChem CID 25073378) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
• PubChem CID: 25073378
• Molecular Formula: C31H36N8O3
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.29
• IUPAC Name: 4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nc(Nc4ccc(C(=O)N5CC(O)C5)cc4)c4nccn4n3)C2)cc1
• InChI: InChI=1S/C31H36N8O3/c1-31(2,3)22-10-6-20(7-11-22)28(41)34-24-5-4-15-37(17-24)30-35-26(27-32-14-16-39(27)36-30)33-23-12-8-21(9-13-23)29(42)38-18-25(40)19-38/h6-14,16,24-25,40H,4-5,15,17-19H2,1-3H3,(H,34,41)(H,33,35,36)/t24-/m1/s1
• InChIKey: HSFHNDPGTVBXKQ-XMMPIXPASA-N
• XLogP: 3.38
• TPSA: 127.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide (CID 25073378) is 4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide is CC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nc(Nc4ccc(C(=O)N5CC(O)C5)cc4)c4nccn4n3)C2)cc1.

What is the InChIKey of 4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide?

The InChIKey is HSFHNDPGTVBXKQ-XMMPIXPASA-N. The full InChI is InChI=1S/C31H36N8O3/c1-31(2,3)22-10-6-20(7-11-22)28(41)34-24-5-4-15-37(17-24)30-35-26(27-32-14-16-39(27)36-30)33-23-12-8-21(9-13-23)29(42)38-18-25(40)19-38/h6-14,16,24-25,40H,4-5,15,17-19H2,1-3H3,(H,34,41)(H,33,35,36)/t24-/m1/s1.

What are the key properties of 4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide?

4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide has a molecular weight of 568.68 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 25073378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).