4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine

C30H38F2N6 — CID 145371760

IUPAC4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine
SMILESNNc1nc(N)cc(C(CCN(CC(F)F)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c1N
InChIInChI=1S/C30H38F2N6/c31-25(32)20-38(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(33)36-28(37-35)27(24)34/h1-10,19,23,25H,11-18,20,34-35H2,(H3,33,36,37)
InChIKeyMWGIMMANEGWLQT-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.67
Rot. Bonds10

About 4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine

4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine (PubChem CID 145371760) has the molecular formula C30H38F2N6 and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine.

Molecular Properties

Compound Name4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine
PubChem CID145371760
Molecular FormulaC30H38F2N6
Molecular Weight520.67 g/mol
Exact Mass520.31
IUPAC Name4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine
SMILESNNc1nc(N)cc(C(CCN(CC(F)F)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c1N
InChIInChI=1S/C30H38F2N6/c31-25(32)20-38(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(33)36-28(37-35)27(24)34/h1-10,19,23,25H,11-18,20,34-35H2,(H3,33,36,37)
InChIKeyMWGIMMANEGWLQT-UHFFFAOYSA-N
XLogP5.67
TPSA106.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine with MolForge

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Launch Full Analysis

Related Compounds

7-[2-(2-fluorophenyl)-1-phenylethyl]-2,3-dihydro-1H-triazolo[4,5-b]pyridin-5-amine
CID 130450741
4-[2-(2-Fluorophenyl)-1-phenylethyl]-6-hydrazinylpyridine-2,5-diamine
CID 130450742
4-[2-[(2,2-Difluoro-2-phenylethyl)amino]-1-phenylethyl]-6-hydrazinylpyridine-2,5-diamine
CID 130450772
6-Hydrazinyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyridine-2,5-diamine
CID 145270326
4-[[3-(3-Fluorophenyl)phenyl]methyl]-6-hydrazinylpyridine-2,5-diamine
CID 145270362
4-[1-Phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-2,3,6-triamine
CID 145371800
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
4-[3-[[2-(4-Fluorophenyl)cyclopropyl]methylamino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine
CID 145371829
6-Hydrazinyl-4-[1-phenyl-3-[[4-phenyl-1-(trifluoromethyl)cyclohexyl]amino]propyl]pyridine-2,5-diamine
CID 145371873
4-[3-[[4-(4-Fluorophenyl)cyclohexyl]amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine
CID 145371933
7-[(1R)-3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099305
7-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099306

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine?
The IUPAC name of 4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine (CID 145371760) is 4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine.
What is the SMILES notation for 4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine?
The canonical SMILES for 4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine is NNc1nc(N)cc(C(CCN(CC(F)F)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c1N.
What is the InChIKey of 4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine?
The InChIKey is MWGIMMANEGWLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6/c31-25(32)20-38(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(33)36-28(37-35)27(24)34/h1-10,19,23,25H,11-18,20,34-35H2,(H3,33,36,37).
What are the key properties of 4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine?
4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine has a molecular weight of 520.67 g/mol, XLogP of 5.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,2-difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine is sourced from PubChem (CID 145371760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).