1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea

C25H26F3N5O — CID 16749243

IUPAC1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea
SMILESNc1cc2c(NC(=O)NCc3ccc(N4[C@@H]5CCC[C@H]4CC5)c(C(F)(F)F)c3)cccc2cn1
InChIInChI=1S/C25H26F3N5O/c26-25(27,28)20-11-15(7-10-22(20)33-17-4-2-5-18(33)9-8-17)13-31-24(34)32-21-6-1-3-16-14-30-23(29)12-19(16)21/h1,3,6-7,10-12,14,17-18H,2,4-5,8-9,13H2,(H2,29,30)(H2,31,32,34)/t17-,18+
InChIKeyOAJMGASRCHZLLA-HDICACEKSA-N
MW469.51 g/mol
LogP5.68
Rot. Bonds4

About 1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea

1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 16749243) has the molecular formula C25H26F3N5O and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID16749243
Molecular FormulaC25H26F3N5O
Molecular Weight469.51 g/mol
Exact Mass469.21
IUPAC Name1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea
SMILESNc1cc2c(NC(=O)NCc3ccc(N4[C@@H]5CCC[C@H]4CC5)c(C(F)(F)F)c3)cccc2cn1
InChIInChI=1S/C25H26F3N5O/c26-25(27,28)20-11-15(7-10-22(20)33-17-4-2-5-18(33)9-8-17)13-31-24(34)32-21-6-1-3-16-14-30-23(29)12-19(16)21/h1,3,6-7,10-12,14,17-18H,2,4-5,8-9,13H2,(H2,29,30)(H2,31,32,34)/t17-,18+
InChIKeyOAJMGASRCHZLLA-HDICACEKSA-N
XLogP5.68
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea (CID 16749243) is 1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea is Nc1cc2c(NC(=O)NCc3ccc(N4[C@@H]5CCC[C@H]4CC5)c(C(F)(F)F)c3)cccc2cn1.
What is the InChIKey of 1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is OAJMGASRCHZLLA-HDICACEKSA-N. The full InChI is InChI=1S/C25H26F3N5O/c26-25(27,28)20-11-15(7-10-22(20)33-17-4-2-5-18(33)9-8-17)13-31-24(34)32-21-6-1-3-16-14-30-23(29)12-19(16)21/h1,3,6-7,10-12,14,17-18H,2,4-5,8-9,13H2,(H2,29,30)(H2,31,32,34)/t17-,18+.
What are the key properties of 1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea?
1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 469.51 g/mol, XLogP of 5.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoisoquinolin-5-yl)-3-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 16749243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).