(1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol

C25H35F3N6O2 — CID 134590142

IUPAC(1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol
SMILESCCCN1CCN(C23CC(n4cc(-c5cnc(N)c(OC(F)(F)F)c5)nc4[C@@H](O)C(C)C)(C2)C3)CC1
InChIInChI=1S/C25H35F3N6O2/c1-4-5-32-6-8-33(9-7-32)23-13-24(14-23,15-23)34-12-18(31-22(34)20(35)16(2)3)17-10-19(21(29)30-11-17)36-25(26,27)28/h10-12,16,20,35H,4-9,13-15H2,1-3H3,(H2,29,30)/t20-,23?,24?/m0/s1
InChIKeyVXTGAQNECSFJFN-XOYNAWAESA-N
MW508.59 g/mol
LogP3.77
Rot. Bonds8

About (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol

(1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol (PubChem CID 134590142) has the molecular formula C25H35F3N6O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol
PubChem CID134590142
Molecular FormulaC25H35F3N6O2
Molecular Weight508.59 g/mol
Exact Mass508.28
IUPAC Name(1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol
SMILESCCCN1CCN(C23CC(n4cc(-c5cnc(N)c(OC(F)(F)F)c5)nc4[C@@H](O)C(C)C)(C2)C3)CC1
InChIInChI=1S/C25H35F3N6O2/c1-4-5-32-6-8-33(9-7-32)23-13-24(14-23,15-23)34-12-18(31-22(34)20(35)16(2)3)17-10-19(21(29)30-11-17)36-25(26,27)28/h10-12,16,20,35H,4-9,13-15H2,1-3H3,(H2,29,30)/t20-,23?,24?/m0/s1
InChIKeyVXTGAQNECSFJFN-XOYNAWAESA-N
XLogP3.77
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol 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 (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol?
The IUPAC name of (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol (CID 134590142) is (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol is CCCN1CCN(C23CC(n4cc(-c5cnc(N)c(OC(F)(F)F)c5)nc4[C@@H](O)C(C)C)(C2)C3)CC1.
What is the InChIKey of (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol?
The InChIKey is VXTGAQNECSFJFN-XOYNAWAESA-N. The full InChI is InChI=1S/C25H35F3N6O2/c1-4-5-32-6-8-33(9-7-32)23-13-24(14-23,15-23)34-12-18(31-22(34)20(35)16(2)3)17-10-19(21(29)30-11-17)36-25(26,27)28/h10-12,16,20,35H,4-9,13-15H2,1-3H3,(H2,29,30)/t20-,23?,24?/m0/s1.
What are the key properties of (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol?
(1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol has a molecular weight of 508.59 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4-propylpiperazin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 134590142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).