4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol

C26H24F3N5O3 — CID 118009844

IUPAC4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol
SMILESCOc1cc(C(C)n2c(N)nc3cc(C#CCCO)cnc32)ccc1OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H24F3N5O3/c1-16(34-24-20(33-25(34)30)11-17(13-32-24)5-3-4-10-35)19-7-8-21(22(12-19)36-2)37-15-18-6-9-23(31-14-18)26(27,28)29/h6-9,11-14,16,35H,4,10,15H2,1-2H3,(H2,30,33)
InChIKeyHIKKZNRTRHJLST-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.36
Rot. Bonds7

About 4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol

4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol (PubChem CID 118009844) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is 4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol
PubChem CID118009844
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol
SMILESCOc1cc(C(C)n2c(N)nc3cc(C#CCCO)cnc32)ccc1OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H24F3N5O3/c1-16(34-24-20(33-25(34)30)11-17(13-32-24)5-3-4-10-35)19-7-8-21(22(12-19)36-2)37-15-18-6-9-23(31-14-18)26(27,28)29/h6-9,11-14,16,35H,4,10,15H2,1-2H3,(H2,30,33)
InChIKeyHIKKZNRTRHJLST-UHFFFAOYSA-N
XLogP4.36
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol?
The IUPAC name of 4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol (CID 118009844) is 4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol is COc1cc(C(C)n2c(N)nc3cc(C#CCCO)cnc32)ccc1OCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol?
The InChIKey is HIKKZNRTRHJLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-16(34-24-20(33-25(34)30)11-17(13-32-24)5-3-4-10-35)19-7-8-21(22(12-19)36-2)37-15-18-6-9-23(31-14-18)26(27,28)29/h6-9,11-14,16,35H,4,10,15H2,1-2H3,(H2,30,33).
What are the key properties of 4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol?
4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol has a molecular weight of 511.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]but-3-yn-1-ol is sourced from PubChem (CID 118009844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).