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

C31H35F3N6O — CID 155099285

IUPAC3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol
SMILESNc1cc(C(CCN(CC(O)C(F)(F)F)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C31H35F3N6O/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)36-28-27(24)37-39-38-28/h1-10,19,23,25,41H,11-18,20H2,(H3,35,36,37,38,39)
InChIKeyKVRPTLFIUWNEBD-UHFFFAOYSA-N
MW564.66 g/mol
LogP5.73
Rot. Bonds9

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

3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 155099285) has the molecular formula C31H35F3N6O and a molecular weight of 564.66 g/mol. Its IUPAC name is 3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID155099285
Molecular FormulaC31H35F3N6O
Molecular Weight564.66 g/mol
Exact Mass564.28
IUPAC Name3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol
SMILESNc1cc(C(CCN(CC(O)C(F)(F)F)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C31H35F3N6O/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)36-28-27(24)37-39-38-28/h1-10,19,23,25,41H,11-18,20H2,(H3,35,36,37,38,39)
InChIKeyKVRPTLFIUWNEBD-UHFFFAOYSA-N
XLogP5.73
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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
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-phenyl-4-(4-phenylpiperidin-1-yl)butyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130431915
7-[(1R)-3-[2-fluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371869
7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162650581
7-[(1R)-3-[methyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162664454
7-[2-[(2,2-difluoro-2-phenylethyl)amino]-1-phenylethyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130431679
7-[1-(2-fluorophenyl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371639
7-[1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371755
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
7-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371911
1-[(4R)-4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
CID 155099251

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol (CID 155099285) is 3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-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-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol is Nc1cc(C(CCN(CC(O)C(F)(F)F)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KVRPTLFIUWNEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O/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)36-28-27(24)37-39-38-28/h1-10,19,23,25,41H,11-18,20H2,(H3,35,36,37,38,39).
What are the key properties of 3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol?
3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 564.66 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 155099285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).