3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol

C31H39F3N6O — CID 145371826

About 3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol

3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 145371826) has the molecular formula C31H39F3N6O and a molecular weight of 568.69 g/mol. Its IUPAC name is 3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 145371826
• Molecular Formula: C31H39F3N6O
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.31
• IUPAC Name: 3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol
• SMILES: NNc1nc(N)cc(C(CCN(CC(O)C(F)(F)F)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c1N
• InChI: InChI=1S/C31H39F3N6O/c32-31(33,34)25(41)20-40(30-15-12-29(13-16-30,14-17-30)22-9-5-2-6-10-22)18-11-23(21-7-3-1-4-8-21)24-19-26(35)38-28(39-37)27(24)36/h1-10,19,23,25,41H,11-18,20,36-37H2,(H3,35,38,39)
• InChIKey: JQNGNRHWLLWFDR-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 126.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol (CID 145371826) is 3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol is NNc1nc(N)cc(C(CCN(CC(O)C(F)(F)F)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c1N.

What is the InChIKey of 3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is JQNGNRHWLLWFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O/c32-31(33,34)25(41)20-40(30-15-12-29(13-16-30,14-17-30)22-9-5-2-6-10-22)18-11-23(21-7-3-1-4-8-21)24-19-26(35)38-28(39-37)27(24)36/h1-10,19,23,25,41H,11-18,20,36-37H2,(H3,35,38,39).

What are the key properties of 3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol?

3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 568.69 g/mol, XLogP of 5.32, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 145371826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).