4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C27H31FN6O2 — CID 155178657

About 4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178657) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 155178657
• Molecular Formula: C27H31FN6O2
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.25
• IUPAC Name: 4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: CC(Cc1ccc(F)cc1)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C27H31FN6O2/c1-17(10-18-2-6-21(28)7-3-18)31-27-29-13-26-24(20-12-30-33(14-20)22-15-36-16-22)11-25(34(26)32-27)19-4-8-23(35)9-5-19/h2-3,6-7,11-14,17,19,22-23,35H,4-5,8-10,15-16H2,1H3,(H,31,32)
• InChIKey: YXLFGJMMNDQXLT-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 89.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178657) is 4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CC(Cc1ccc(F)cc1)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is YXLFGJMMNDQXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-17(10-18-2-6-21(28)7-3-18)31-27-29-13-26-24(20-12-30-33(14-20)22-15-36-16-22)11-25(34(26)32-27)19-4-8-23(35)9-5-19/h2-3,6-7,11-14,17,19,22-23,35H,4-5,8-10,15-16H2,1H3,(H,31,32).

What are the key properties of 4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 490.58 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(4-fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).