(2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol

C25H35F3N6O3 — CID 135374883

About (2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol (PubChem CID 135374883) has the molecular formula C25H35F3N6O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol
• PubChem CID: 135374883
• Molecular Formula: C25H35F3N6O3
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.27
• IUPAC Name: (2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol
• SMILES: COCCCn1nc(Nc2cc(OC3CCC(NC[C@@H](O)C(F)(F)F)CC3)cc3c2ncn3C)cc1C
• InChI: InChI=1S/C25H35F3N6O3/c1-16-11-23(32-34(16)9-4-10-36-3)31-20-12-19(13-21-24(20)30-15-33(21)2)37-18-7-5-17(6-8-18)29-14-22(35)25(26,27)28/h11-13,15,17-18,22,29,35H,4-10,14H2,1-3H3,(H,31,32)/t17?,18?,22-/m1/s1
• InChIKey: ZEJYYDIZUPBHET-RWWKDMOOSA-N
• XLogP: 4.06
• TPSA: 98.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol?

The IUPAC name of (2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol (CID 135374883) is (2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol.

What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol?

The canonical SMILES for (2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol is COCCCn1nc(Nc2cc(OC3CCC(NC[C@@H](O)C(F)(F)F)CC3)cc3c2ncn3C)cc1C.

What is the InChIKey of (2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol?

The InChIKey is ZEJYYDIZUPBHET-RWWKDMOOSA-N. The full InChI is InChI=1S/C25H35F3N6O3/c1-16-11-23(32-34(16)9-4-10-36-3)31-20-12-19(13-21-24(20)30-15-33(21)2)37-18-7-5-17(6-8-18)29-14-22(35)25(26,27)28/h11-13,15,17-18,22,29,35H,4-10,14H2,1-3H3,(H,31,32)/t17?,18?,22-/m1/s1.

What are the key properties of (2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol?

(2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol has a molecular weight of 524.59 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-3-[[4-[7-[[1-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol is sourced from PubChem (CID 135374883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).