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

C27H25F2N7O2 — CID 156855040

IUPAC2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2C)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)n1
InChIInChI=1S/C27H25F2N7O2/c1-4-35-15-30-26(34-35)33-24(37)17-14-22-23(31-16(17)3)32-25(36(22)5-2)27(38,18-10-6-8-12-20(18)28)19-11-7-9-13-21(19)29/h6-15,38H,4-5H2,1-3H3,(H,33,34,37)
InChIKeyIMHFVEFJQKCDAD-UHFFFAOYSA-N
MW517.54 g/mol
LogP4.19
Rot. Bonds7

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

2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 156855040) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methylimidazo[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)-5-methylimidazo[4,5-b]pyridine-6-carboxamide
PubChem CID156855040
Molecular FormulaC27H25F2N7O2
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2C)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)n1
InChIInChI=1S/C27H25F2N7O2/c1-4-35-15-30-26(34-35)33-24(37)17-14-22-23(31-16(17)3)32-25(36(22)5-2)27(38,18-10-6-8-12-20(18)28)19-11-7-9-13-21(19)29/h6-15,38H,4-5H2,1-3H3,(H,33,34,37)
InChIKeyIMHFVEFJQKCDAD-UHFFFAOYSA-N
XLogP4.19
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.19
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)-5-methylimidazo[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)-5-methylimidazo[4,5-b]pyridine-6-carboxamide (CID 156855040) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methylimidazo[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)-5-methylimidazo[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)-5-methylimidazo[4,5-b]pyridine-6-carboxamide is CCn1cnc(NC(=O)c2cc3c(nc2C)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)n1.
What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is IMHFVEFJQKCDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-4-35-15-30-26(34-35)33-24(37)17-14-22-23(31-16(17)3)32-25(36(22)5-2)27(38,18-10-6-8-12-20(18)28)19-11-7-9-13-21(19)29/h6-15,38H,4-5H2,1-3H3,(H,33,34,37).
What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide?
2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 517.54 g/mol, XLogP of 4.19, 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)-5-methylimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 156855040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).