2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol

C18H15ClF6N4O2 — CID 90644769

IUPAC2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol
SMILESCC(Oc1ccc2nc(N)n(CC(O)c3ccc(C(F)(F)F)cc3Cl)c2n1)C(F)(F)F
InChIInChI=1S/C18H15ClF6N4O2/c1-8(17(20,21)22)31-14-5-4-12-15(28-14)29(16(26)27-12)7-13(30)10-3-2-9(6-11(10)19)18(23,24)25/h2-6,8,13,30H,7H2,1H3,(H2,26,27)
InChIKeyPOQVSNVXDFTBIQ-UHFFFAOYSA-N
MW468.79 g/mol
LogP4.75
Rot. Bonds5

About 2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol

2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol (PubChem CID 90644769) has the molecular formula C18H15ClF6N4O2 and a molecular weight of 468.79 g/mol. Its IUPAC name is 2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol
PubChem CID90644769
Molecular FormulaC18H15ClF6N4O2
Molecular Weight468.79 g/mol
Exact Mass468.08
IUPAC Name2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol
SMILESCC(Oc1ccc2nc(N)n(CC(O)c3ccc(C(F)(F)F)cc3Cl)c2n1)C(F)(F)F
InChIInChI=1S/C18H15ClF6N4O2/c1-8(17(20,21)22)31-14-5-4-12-15(28-14)29(16(26)27-12)7-13(30)10-3-2-9(6-11(10)19)18(23,24)25/h2-6,8,13,30H,7H2,1H3,(H2,26,27)
InChIKeyPOQVSNVXDFTBIQ-UHFFFAOYSA-N
XLogP4.75
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.79
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol (CID 90644769) is 2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol is CC(Oc1ccc2nc(N)n(CC(O)c3ccc(C(F)(F)F)cc3Cl)c2n1)C(F)(F)F.
What is the InChIKey of 2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is POQVSNVXDFTBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF6N4O2/c1-8(17(20,21)22)31-14-5-4-12-15(28-14)29(16(26)27-12)7-13(30)10-3-2-9(6-11(10)19)18(23,24)25/h2-6,8,13,30H,7H2,1H3,(H2,26,27).
What are the key properties of 2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol?
2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 468.79 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(1,1,1-trifluoropropan-2-yloxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 90644769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).