7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

C30H35FN6 — CID 155099269

IUPAC7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCN(CCF)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C30H35FN6/c31-18-20-37(30-15-12-29(13-16-30,14-17-30)23-9-5-2-6-10-23)19-11-24(22-7-3-1-4-8-22)25-21-26(32)33-28-27(25)34-36-35-28/h1-10,21,24H,11-20H2,(H3,32,33,34,35,36)
InChIKeyVNYMUUQLIGPEDY-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.77
Rot. Bonds9

About 7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 155099269) has the molecular formula C30H35FN6 and a molecular weight of 498.65 g/mol. Its IUPAC name is 7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID155099269
Molecular FormulaC30H35FN6
Molecular Weight498.65 g/mol
Exact Mass498.29
IUPAC Name7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCN(CCF)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C30H35FN6/c31-18-20-37(30-15-12-29(13-16-30,14-17-30)23-9-5-2-6-10-23)19-11-24(22-7-3-1-4-8-22)25-21-26(32)33-28-27(25)34-36-35-28/h1-10,21,24H,11-20H2,(H3,32,33,34,35,36)
InChIKeyVNYMUUQLIGPEDY-UHFFFAOYSA-N
XLogP5.77
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

L-158809
CID 183134
7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 145371765
7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 154702630
Mpo-IN-4
CID 126650041
7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 130450939
7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 154702628
2-butyl-5,7-dimethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 15076145
5,7-dimethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 15076146
2-ethyl-5,7-dimethyl-3-[[4-[(Z)-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 10550859
2-ethyl-5,7-dimethyl-3-[[4-[1-phenyl-2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 10670628
5-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 15076144
N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]triazolo[4,5-b]pyridin-5-amine
CID 57393369

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 155099269) is 7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C(CCN(CCF)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is VNYMUUQLIGPEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6/c31-18-20-37(30-15-12-29(13-16-30,14-17-30)23-9-5-2-6-10-23)19-11-24(22-7-3-1-4-8-22)25-21-26(32)33-28-27(25)34-36-35-28/h1-10,21,24H,11-20H2,(H3,32,33,34,35,36).
What are the key properties of 7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 498.65 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 155099269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).