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

C17H13ClF6N4O2 — CID 90644767

IUPAC2-[2-amino-5-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol
SMILESNc1nc2ccc(OCC(F)(F)F)nc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13ClF6N4O2/c18-10-5-8(17(22,23)24)1-2-9(10)12(29)6-28-14-11(26-15(28)25)3-4-13(27-14)30-7-16(19,20)21/h1-5,12,29H,6-7H2,(H2,25,26)
InChIKeyVTCWFCGQSIOJEL-UHFFFAOYSA-N
MW454.76 g/mol
LogP4.36
Rot. Bonds5

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

2-[2-amino-5-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol (PubChem CID 90644767) has the molecular formula C17H13ClF6N4O2 and a molecular weight of 454.76 g/mol. Its IUPAC name is 2-[2-amino-5-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[2-amino-5-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol
PubChem CID90644767
Molecular FormulaC17H13ClF6N4O2
Molecular Weight454.76 g/mol
Exact Mass454.06
IUPAC Name2-[2-amino-5-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol
SMILESNc1nc2ccc(OCC(F)(F)F)nc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13ClF6N4O2/c18-10-5-8(17(22,23)24)1-2-9(10)12(29)6-28-14-11(26-15(28)25)3-4-13(27-14)30-7-16(19,20)21/h1-5,12,29H,6-7H2,(H2,25,26)
InChIKeyVTCWFCGQSIOJEL-UHFFFAOYSA-N
XLogP4.36
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.76
LogP ≤ 54.36
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-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[2-amino-5-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol (CID 90644767) is 2-[2-amino-5-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[2-amino-5-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[2-amino-5-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol is Nc1nc2ccc(OCC(F)(F)F)nc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2-amino-5-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is VTCWFCGQSIOJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF6N4O2/c18-10-5-8(17(22,23)24)1-2-9(10)12(29)6-28-14-11(26-15(28)25)3-4-13(27-14)30-7-16(19,20)21/h1-5,12,29H,6-7H2,(H2,25,26).
What are the key properties of 2-[2-amino-5-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol?
2-[2-amino-5-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 454.76 g/mol, XLogP of 4.36, 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-(2,2,2-trifluoroethoxy)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 90644767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).