2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde

C36H40F2N6O3 — CID 157123165

About 2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde

2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde (PubChem CID 157123165) has the molecular formula C36H40F2N6O3 and a molecular weight of 642.75 g/mol. Its IUPAC name is 2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde
• PubChem CID: 157123165
• Molecular Formula: C36H40F2N6O3
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.31
• IUPAC Name: 2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde
• SMILES: CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1.CC(C)(O)c1cncc(C=O)c1.Nc1ccc(F)cc1NC1CC1
• InChI: InChI=1S/C18H18FN3O.C9H11FN2.C9H11NO2/c1-18(2,23)12-7-11(9-20-10-12)17-21-15-6-3-13(19)8-16(15)22(17)14-4-5-14;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-9(2,12)8-3-7(6-11)4-10-5-8/h3,6-10,14,23H,4-5H2,1-2H3;1,4-5,7,12H,2-3,11H2;3-6,12H,1-2H3
• InChIKey: AIFFLPHGSXLXMN-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 139.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde?

The IUPAC name of 2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde (CID 157123165) is 2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde.

What is the SMILES notation for 2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde?

The canonical SMILES for 2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde is CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1.CC(C)(O)c1cncc(C=O)c1.Nc1ccc(F)cc1NC1CC1.

What is the InChIKey of 2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde?

The InChIKey is AIFFLPHGSXLXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O.C9H11FN2.C9H11NO2/c1-18(2,23)12-7-11(9-20-10-12)17-21-15-6-3-13(19)8-16(15)22(17)14-4-5-14;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-9(2,12)8-3-7(6-11)4-10-5-8/h3,6-10,14,23H,4-5H2,1-2H3;1,4-5,7,12H,2-3,11H2;3-6,12H,1-2H3.

What are the key properties of 2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde?

2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde has a molecular weight of 642.75 g/mol, XLogP of 6.90, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;2-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]propan-2-ol;5-(2-hydroxypropan-2-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 157123165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).