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 134590122

IUPAC1-[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)nc4C(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)
InChIKeyVXTGAQNECSFJFN-UHFFFAOYSA-N
MW508.59 g/mol
LogP3.77
Rot. Bonds8

About 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

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 134590122) has the molecular formula C25H35F3N6O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 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 Name1-[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 CID134590122
Molecular FormulaC25H35F3N6O2
Molecular Weight508.59 g/mol
Exact Mass508.28
IUPAC Name1-[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)nc4C(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)
InChIKeyVXTGAQNECSFJFN-UHFFFAOYSA-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 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

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Frequently Asked Questions

What is the IUPAC name of 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 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 134590122) is 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 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 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)nc4C(O)C(C)C)(C2)C3)CC1.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 134590122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).