2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide

C26H23F2N7O2 — CID 156855099

IUPAC2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cnc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)n1
InChIInChI=1S/C26H23F2N7O2/c1-3-34-15-30-25(33-34)32-23(36)16-13-21-22(29-14-16)31-24(35(21)4-2)26(37,17-9-5-7-11-19(17)27)18-10-6-8-12-20(18)28/h5-15,37H,3-4H2,1-2H3,(H,32,33,36)
InChIKeyWPOBWYXBDHDBBY-UHFFFAOYSA-N
MW503.51 g/mol
LogP3.88
Rot. Bonds7

About 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide

2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 156855099) has the molecular formula C26H23F2N7O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID156855099
Molecular FormulaC26H23F2N7O2
Molecular Weight503.51 g/mol
Exact Mass503.19
IUPAC Name2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cnc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)n1
InChIInChI=1S/C26H23F2N7O2/c1-3-34-15-30-25(33-34)32-23(36)16-13-21-22(29-14-16)31-24(35(21)4-2)26(37,17-9-5-7-11-19(17)27)18-10-6-8-12-20(18)28/h5-15,37H,3-4H2,1-2H3,(H,32,33,36)
InChIKeyWPOBWYXBDHDBBY-UHFFFAOYSA-N
XLogP3.88
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide (CID 156855099) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide is CCn1cnc(NC(=O)c2cnc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)n1.
What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is WPOBWYXBDHDBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O2/c1-3-34-15-30-25(33-34)32-23(36)16-13-21-22(29-14-16)31-24(35(21)4-2)26(37,17-9-5-7-11-19(17)27)18-10-6-8-12-20(18)28/h5-15,37H,3-4H2,1-2H3,(H,32,33,36).
What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide?
2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 156855099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).