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

C28H26F2N6O2 — CID 168678859

IUPAC2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2C)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)cn1
InChIInChI=1S/C28H26F2N6O2/c1-4-35-16-18(15-31-35)33-26(37)19-14-24-25(32-17(19)3)34-27(36(24)5-2)28(38,20-10-6-8-12-22(20)29)21-11-7-9-13-23(21)30/h6-16,38H,4-5H2,1-3H3,(H,33,37)
InChIKeyKLTYWDPLJGOITI-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.79
Rot. Bonds7

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

2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 168678859) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide
PubChem CID168678859
Molecular FormulaC28H26F2N6O2
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Name2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2C)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)cn1
InChIInChI=1S/C28H26F2N6O2/c1-4-35-16-18(15-31-35)33-26(37)19-14-24-25(32-17(19)3)34-27(36(24)5-2)28(38,20-10-6-8-12-22(20)29)21-11-7-9-13-23(21)30/h6-16,38H,4-5H2,1-3H3,(H,33,37)
InChIKeyKLTYWDPLJGOITI-UHFFFAOYSA-N
XLogP4.79
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methylimidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide (CID 168678859) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methylimidazo[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-methylimidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide is CCn1cc(NC(=O)c2cc3c(nc2C)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-methylimidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is KLTYWDPLJGOITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c1-4-35-16-18(15-31-35)33-26(37)19-14-24-25(32-17(19)3)34-27(36(24)5-2)28(38,20-10-6-8-12-22(20)29)21-11-7-9-13-23(21)30/h6-16,38H,4-5H2,1-3H3,(H,33,37).
What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide?
2-[bis(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methylimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 168678859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).