7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine

C22H21F3N6 — CID 162650581

IUPAC7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc([C@H](CCNCc2ccccc2C(F)(F)F)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C22H21F3N6/c23-22(24,25)18-9-5-4-8-15(18)13-27-11-10-16(14-6-2-1-3-7-14)17-12-19(26)28-21-20(17)29-31-30-21/h1-9,12,16,27H,10-11,13H2,(H3,26,28,29,30,31)/t16-/m1/s1
InChIKeyMUZCZZKXXSGTOG-MRXNPFEDSA-N
MW426.45 g/mol
LogP4.27
Rot. Bonds7

About 7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 162650581) has the molecular formula C22H21F3N6 and a molecular weight of 426.45 g/mol. Its IUPAC name is 7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID162650581
Molecular FormulaC22H21F3N6
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc([C@H](CCNCc2ccccc2C(F)(F)F)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C22H21F3N6/c23-22(24,25)18-9-5-4-8-15(18)13-27-11-10-16(14-6-2-1-3-7-14)17-12-19(26)28-21-20(17)29-31-30-21/h1-9,12,16,27H,10-11,13H2,(H3,26,28,29,30,31)/t16-/m1/s1
InChIKeyMUZCZZKXXSGTOG-MRXNPFEDSA-N
XLogP4.27
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 162650581) is 7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc([C@H](CCNCc2ccccc2C(F)(F)F)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is MUZCZZKXXSGTOG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21F3N6/c23-22(24,25)18-9-5-4-8-15(18)13-27-11-10-16(14-6-2-1-3-7-14)17-12-19(26)28-21-20(17)29-31-30-21/h1-9,12,16,27H,10-11,13H2,(H3,26,28,29,30,31)/t16-/m1/s1.
What are the key properties of 7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 426.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-phenyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 162650581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).