5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde

C38H35F3N8O6 — CID 137464770

IUPAC5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2C2CCC2)cn1.COc1cc(C=O)c(OCc2cccnc2-c2ccnn2CC(F)(F)F)cn1
InChIInChI=1S/C20H20N4O3.C18H15F3N4O3/c1-26-19-10-15(12-25)18(11-22-19)27-13-14-4-3-8-21-20(14)17-7-9-23-24(17)16-5-2-6-16;1-27-16-7-13(9-26)15(8-23-16)28-10-12-3-2-5-22-17(12)14-4-6-24-25(14)11-18(19,20)21/h3-4,7-12,16H,2,5-6,13H2,1H3;2-9H,10-11H2,1H3
InChIKeyMPMXLCQMHZEADA-UHFFFAOYSA-N
MW756.74 g/mol
LogP6.77
Rot. Bonds14

About 5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde

5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (PubChem CID 137464770) has the molecular formula C38H35F3N8O6 and a molecular weight of 756.74 g/mol. Its IUPAC name is 5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
PubChem CID137464770
Molecular FormulaC38H35F3N8O6
Molecular Weight756.74 g/mol
Exact Mass756.26
IUPAC Name5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCc2cccnc2-c2ccnn2C2CCC2)cn1.COc1cc(C=O)c(OCc2cccnc2-c2ccnn2CC(F)(F)F)cn1
InChIInChI=1S/C20H20N4O3.C18H15F3N4O3/c1-26-19-10-15(12-25)18(11-22-19)27-13-14-4-3-8-21-20(14)17-7-9-23-24(17)16-5-2-6-16;1-27-16-7-13(9-26)15(8-23-16)28-10-12-3-2-5-22-17(12)14-4-6-24-25(14)11-18(19,20)21/h3-4,7-12,16H,2,5-6,13H2,1H3;2-9H,10-11H2,1H3
InChIKeyMPMXLCQMHZEADA-UHFFFAOYSA-N
XLogP6.77
TPSA158.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.74
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (CID 137464770) is 5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is COc1cc(C=O)c(OCc2cccnc2-c2ccnn2C2CCC2)cn1.COc1cc(C=O)c(OCc2cccnc2-c2ccnn2CC(F)(F)F)cn1.
What is the InChIKey of 5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is MPMXLCQMHZEADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3.C18H15F3N4O3/c1-26-19-10-15(12-25)18(11-22-19)27-13-14-4-3-8-21-20(14)17-7-9-23-24(17)16-5-2-6-16;1-27-16-7-13(9-26)15(8-23-16)28-10-12-3-2-5-22-17(12)14-4-6-24-25(14)11-18(19,20)21/h3-4,7-12,16H,2,5-6,13H2,1H3;2-9H,10-11H2,1H3.
What are the key properties of 5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 756.74 g/mol, XLogP of 6.77, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-cyclobutylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-methoxypyridine-4-carbaldehyde;2-methoxy-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 137464770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).