5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C32H33FN6O — CID 126652710

IUPAC5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESFc1cccc(CCNc2cccc(-c3cccc4nc(Nc5ccc(OCCN6CCCC6)cc5)nn34)c2)c1
InChIInChI=1S/C32H33FN6O/c33-26-8-3-6-24(22-26)16-17-34-28-9-4-7-25(23-28)30-10-5-11-31-36-32(37-39(30)31)35-27-12-14-29(15-13-27)40-21-20-38-18-1-2-19-38/h3-15,22-23,34H,1-2,16-21H2,(H,35,37)
InChIKeyAPPWQUOQMUNYDZ-UHFFFAOYSA-N
MW536.66 g/mol
LogP6.41
Rot. Bonds11

About 5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 126652710) has the molecular formula C32H33FN6O and a molecular weight of 536.66 g/mol. Its IUPAC name is 5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID126652710
Molecular FormulaC32H33FN6O
Molecular Weight536.66 g/mol
Exact Mass536.27
IUPAC Name5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESFc1cccc(CCNc2cccc(-c3cccc4nc(Nc5ccc(OCCN6CCCC6)cc5)nn34)c2)c1
InChIInChI=1S/C32H33FN6O/c33-26-8-3-6-24(22-26)16-17-34-28-9-4-7-25(23-28)30-10-5-11-31-36-32(37-39(30)31)35-27-12-14-29(15-13-27)40-21-20-38-18-1-2-19-38/h3-15,22-23,34H,1-2,16-21H2,(H,35,37)
InChIKeyAPPWQUOQMUNYDZ-UHFFFAOYSA-N
XLogP6.41
TPSA66.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 126652710) is 5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Fc1cccc(CCNc2cccc(-c3cccc4nc(Nc5ccc(OCCN6CCCC6)cc5)nn34)c2)c1.
What is the InChIKey of 5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is APPWQUOQMUNYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O/c33-26-8-3-6-24(22-26)16-17-34-28-9-4-7-25(23-28)30-10-5-11-31-36-32(37-39(30)31)35-27-12-14-29(15-13-27)40-21-20-38-18-1-2-19-38/h3-15,22-23,34H,1-2,16-21H2,(H,35,37).
What are the key properties of 5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 536.66 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(3-fluorophenyl)ethylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 126652710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).