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

C28H26F2N6O3 — CID 168678857

IUPAC2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)cn1
InChIInChI=1S/C28H26F2N6O3/c1-4-35-16-17(15-31-35)32-25(37)18-14-23-24(33-26(18)39-3)34-27(36(23)5-2)28(38,19-10-6-8-12-21(19)29)20-11-7-9-13-22(20)30/h6-16,38H,4-5H2,1-3H3,(H,32,37)
InChIKeyWYFXTZSALNAKNM-UHFFFAOYSA-N
MW532.55 g/mol
LogP4.49
Rot. Bonds8

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

2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 168678857) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
PubChem CID168678857
Molecular FormulaC28H26F2N6O3
Molecular Weight532.55 g/mol
Exact Mass532.20
IUPAC Name2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)cn1
InChIInChI=1S/C28H26F2N6O3/c1-4-35-16-17(15-31-35)32-25(37)18-14-23-24(33-26(18)39-3)34-27(36(23)5-2)28(38,19-10-6-8-12-21(19)29)20-11-7-9-13-22(20)30/h6-16,38H,4-5H2,1-3H3,(H,32,37)
InChIKeyWYFXTZSALNAKNM-UHFFFAOYSA-N
XLogP4.49
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 54.49
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-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (CID 168678857) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is CCn1cc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)cn1.
What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is WYFXTZSALNAKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c1-4-35-16-17(15-31-35)32-25(37)18-14-23-24(33-26(18)39-3)34-27(36(23)5-2)28(38,19-10-6-8-12-21(19)29)20-11-7-9-13-22(20)30/h6-16,38H,4-5H2,1-3H3,(H,32,37).
What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 532.55 g/mol, XLogP of 4.49, 8 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-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 168678857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).