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

C27H33FN8O3 — CID 176570450

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

N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-2-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]-4,5-dihydrotriazol-1-yl]-4-methylbenzamide (PubChem CID 176570450) has the molecular formula C27H33FN8O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-2-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]-4,5-dihydrotriazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-2-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
• PubChem CID: 176570450
• Molecular Formula: C27H33FN8O3
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.27
• IUPAC Name: N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-2-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
• SMILES: COc1cc2ncc(C3CN(c4cc(C(=O)NC5CC5)c(F)cc4C)N=N3)n2cc1NCCNCC1CCO1
• InChI: InChI=1S/C27H33FN8O3/c1-16-9-20(28)19(27(37)32-17-3-4-17)10-23(16)36-15-21(33-34-36)24-13-31-26-11-25(38-2)22(14-35(24)26)30-7-6-29-12-18-5-8-39-18/h9-11,13-14,17-18,21,29-30H,3-8,12,15H2,1-2H3,(H,32,37)
• InChIKey: RRDOQTXNDZXBPS-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 116.88 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	536.61
LogP ≤ 5	3.40
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-2-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]-4,5-dihydrotriazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-2-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]-4,5-dihydrotriazol-1-yl]-4-methylbenzamide (CID 176570450) is N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-2-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]-4,5-dihydrotriazol-1-yl]-4-methylbenzamide.

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

The canonical SMILES for N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-2-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]-4,5-dihydrotriazol-1-yl]-4-methylbenzamide is COc1cc2ncc(C3CN(c4cc(C(=O)NC5CC5)c(F)cc4C)N=N3)n2cc1NCCNCC1CCO1.

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

The InChIKey is RRDOQTXNDZXBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O3/c1-16-9-20(28)19(27(37)32-17-3-4-17)10-23(16)36-15-21(33-34-36)24-13-31-26-11-25(38-2)22(14-35(24)26)30-7-6-29-12-18-5-8-39-18/h9-11,13-14,17-18,21,29-30H,3-8,12,15H2,1-2H3,(H,32,37).

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

N-cyclopropyl-2-fluoro-5-[4-[7-methoxy-6-[2-(oxetan-2-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]-4,5-dihydrotriazol-1-yl]-4-methylbenzamide has a molecular weight of 536.61 g/mol, XLogP of 3.40, 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-2-ylmethylamino)ethylamino]imidazo[1,2-a]pyridin-3-yl]-4,5-dihydrotriazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 176570450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).