1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide

C28H29N7O3 — CID 156855038

IUPAC1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2)c2ccccc2C)n3CC)n1
InChIInChI=1S/C28H29N7O3/c1-5-34-17-29-27(33-34)32-24(36)20-16-22-23(30-25(20)38-4)31-26(35(22)6-2)28(37,19-13-8-7-9-14-19)21-15-11-10-12-18(21)3/h7-17,37H,5-6H2,1-4H3,(H,32,33,36)
InChIKeyKHENRDNIFQKVFU-UHFFFAOYSA-N
MW511.59 g/mol
LogP3.92
Rot. Bonds8

About 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide

1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 156855038) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
PubChem CID156855038
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2)c2ccccc2C)n3CC)n1
InChIInChI=1S/C28H29N7O3/c1-5-34-17-29-27(33-34)32-24(36)20-16-22-23(30-25(20)38-4)31-26(35(22)6-2)28(37,19-13-8-7-9-14-19)21-15-11-10-12-18(21)3/h7-17,37H,5-6H2,1-4H3,(H,32,33,36)
InChIKeyKHENRDNIFQKVFU-UHFFFAOYSA-N
XLogP3.92
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (CID 156855038) is 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is CCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2)c2ccccc2C)n3CC)n1.
What is the InChIKey of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is KHENRDNIFQKVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-5-34-17-29-27(33-34)32-24(36)20-16-22-23(30-25(20)38-4)31-26(35(22)6-2)28(37,19-13-8-7-9-14-19)21-15-11-10-12-18(21)3/h7-17,37H,5-6H2,1-4H3,(H,32,33,36).
What are the key properties of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-(2-methylphenyl)-phenylmethyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 156855038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).