US10093664, Example 67

C22H28F3N5O3 — CID 134590085

IUPAC1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol
SMILESCC(C)C(C1=NC(=CN1C23CC(C2)(C3)N4CCOCC4)C5=CC(=C(N=C5)N)OC(F)(F)F)O
InChIInChI=1S/C22H28F3N5O3/c1-13(2)17(31)19-28-15(14-7-16(18(26)27-8-14)33-22(23,24)25)9-30(19)21-10-20(11-21,12-21)29-3-5-32-6-4-29/h7-9,13,17,31H,3-6,10-12H2,1-2H3,(H2,26,27)
InChIKeyKAUITHCNCVKECM-UHFFFAOYSA-N
MW467.50 g/mol
LogP1.90
Rot. Bonds6

About US10093664, Example 67

US10093664, Example 67 (PubChem CID 134590085) has the molecular formula C22H28F3N5O3 and a molecular weight of 467.50 g/mol. Its IUPAC name is 1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound NameUS10093664, Example 67
PubChem CID134590085
Molecular FormulaC22H28F3N5O3
Molecular Weight467.50 g/mol
Exact Mass467.21
IUPAC Name1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol
SMILESCC(C)C(C1=NC(=CN1C23CC(C2)(C3)N4CCOCC4)C5=CC(=C(N=C5)N)OC(F)(F)F)O
InChIInChI=1S/C22H28F3N5O3/c1-13(2)17(31)19-28-15(14-7-16(18(26)27-8-14)33-22(23,24)25)9-30(19)21-10-20(11-21,12-21)29-3-5-32-6-4-29/h7-9,13,17,31H,3-6,10-12H2,1-2H3,(H2,26,27)
InChIKeyKAUITHCNCVKECM-UHFFFAOYSA-N
XLogP1.90
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity700

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of US10093664, Example 67?
The IUPAC name of US10093664, Example 67 (CID 134590085) is 1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for US10093664, Example 67?
The canonical SMILES for US10093664, Example 67 is CC(C)C(C1=NC(=CN1C23CC(C2)(C3)N4CCOCC4)C5=CC(=C(N=C5)N)OC(F)(F)F)O.
What is the InChIKey of US10093664, Example 67?
The InChIKey is KAUITHCNCVKECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3/c1-13(2)17(31)19-28-15(14-7-16(18(26)27-8-14)33-22(23,24)25)9-30(19)21-10-20(11-21,12-21)29-3-5-32-6-4-29/h7-9,13,17,31H,3-6,10-12H2,1-2H3,(H2,26,27).
What are the key properties of US10093664, Example 67?
US10093664, Example 67 has a molecular weight of 467.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for US10093664, Example 67 is sourced from PubChem (CID 134590085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).