5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride

C40H38ClF2N9O2 — CID 158719230

About 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride

5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride (PubChem CID 158719230) has the molecular formula C40H38ClF2N9O2 and a molecular weight of 750.25 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride.

Molecular Properties

• Compound Name: 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride
• PubChem CID: 158719230
• Molecular Formula: C40H38ClF2N9O2
• Molecular Weight: 750.25 g/mol
• Exact Mass: 749.28
• IUPAC Name: 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride
• SMILES: CC[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21.Cc1cc(F)c(C(=O)Cl)cc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C26H26FN7O.C14H12ClFN2O/c1-3-17-9-10-24-31-32-25(34(17)24)20-5-4-6-23(29-20)30-26(35)18-12-22(15(2)11-19(18)27)33-13-21(28-14-33)16-7-8-16;1-8-4-11(16)10(14(15)19)5-13(8)18-6-12(17-7-18)9-2-3-9/h4-6,11-14,16-17H,3,7-10H2,1-2H3,(H,29,30,35);4-7,9H,2-3H2,1H3/t17-;/m1./s1
• InChIKey: IJRVVARPLNCNNX-UNTBIKODSA-N
• XLogP: 8.58
• TPSA: 125.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.25
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride?

The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride (CID 158719230) is 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride.

What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride?

The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride is CC[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21.Cc1cc(F)c(C(=O)Cl)cc1-n1cnc(C2CC2)c1.

What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride?

The InChIKey is IJRVVARPLNCNNX-UNTBIKODSA-N. The full InChI is InChI=1S/C26H26FN7O.C14H12ClFN2O/c1-3-17-9-10-24-31-32-25(34(17)24)20-5-4-6-23(29-20)30-26(35)18-12-22(15(2)11-19(18)27)33-13-21(28-14-33)16-7-8-16;1-8-4-11(16)10(14(15)19)5-13(8)18-6-12(17-7-18)9-2-3-9/h4-6,11-14,16-17H,3,7-10H2,1-2H3,(H,29,30,35);4-7,9H,2-3H2,1H3/t17-;/m1./s1.

What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride?

5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride has a molecular weight of 750.25 g/mol, XLogP of 8.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride is sourced from PubChem (CID 158719230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).