N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide

C27H31FN8O3 — CID 176570208

About N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide

N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide (PubChem CID 176570208) has the molecular formula C27H31FN8O3 and a molecular weight of 534.60 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide
• PubChem CID: 176570208
• Molecular Formula: C27H31FN8O3
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.25
• IUPAC Name: N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide
• SMILES: COc1cc2ncc(-c3cn(-c4cc(C(=O)NC5CC5)c(F)cc4C)nn3)n2cc1NCCNCC1COC1
• InChI: InChI=1S/C27H31FN8O3/c1-16-7-20(28)19(27(37)32-18-3-4-18)8-23(16)36-13-21(33-34-36)24-11-31-26-9-25(38-2)22(12-35(24)26)30-6-5-29-10-17-14-39-15-17/h7-9,11-13,17-18,29-30H,3-6,10,14-15H2,1-2H3,(H,32,37)
• InChIKey: MQKQHKRPQGAXGF-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 119.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide (CID 176570208) is N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide is COc1cc2ncc(-c3cn(-c4cc(C(=O)NC5CC5)c(F)cc4C)nn3)n2cc1NCCNCC1COC1.

What is the InChIKey of N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide?

The InChIKey is MQKQHKRPQGAXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O3/c1-16-7-20(28)19(27(37)32-18-3-4-18)8-23(16)36-13-21(33-34-36)24-11-31-26-9-25(38-2)22(12-35(24)26)30-6-5-29-10-17-14-39-15-17/h7-9,11-13,17-18,29-30H,3-6,10,14-15H2,1-2H3,(H,32,37).

What are the key properties of N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide?

N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide has a molecular weight of 534.60 g/mol, XLogP of 2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-3-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 176570208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).