5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde

C18H18F2N4O3 — CID 162359044

IUPAC5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde
SMILES[H]/N=C(\c1cncc(OC(F)F)c1)c1cnc(C=O)cc1NC1CCOCC1
InChIInChI=1S/C18H18F2N4O3/c19-18(20)27-14-5-11(7-22-8-14)17(21)15-9-23-13(10-25)6-16(15)24-12-1-3-26-4-2-12/h5-10,12,18,21H,1-4H2,(H,23,24)/b21-17+
InChIKeyQAEOTZHLKSMCBV-HEHNFIMWSA-N
MW376.36 g/mol
LogP2.90
Rot. Bonds7

About 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde

5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde (PubChem CID 162359044) has the molecular formula C18H18F2N4O3 and a molecular weight of 376.36 g/mol. Its IUPAC name is 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde
PubChem CID162359044
Molecular FormulaC18H18F2N4O3
Molecular Weight376.36 g/mol
Exact Mass376.13
IUPAC Name5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde
SMILES[H]/N=C(\c1cncc(OC(F)F)c1)c1cnc(C=O)cc1NC1CCOCC1
InChIInChI=1S/C18H18F2N4O3/c19-18(20)27-14-5-11(7-22-8-14)17(21)15-9-23-13(10-25)6-16(15)24-12-1-3-26-4-2-12/h5-10,12,18,21H,1-4H2,(H,23,24)/b21-17+
InChIKeyQAEOTZHLKSMCBV-HEHNFIMWSA-N
XLogP2.90
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde?
The IUPAC name of 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde (CID 162359044) is 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde.
What is the SMILES notation for 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde?
The canonical SMILES for 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde is [H]/N=C(\c1cncc(OC(F)F)c1)c1cnc(C=O)cc1NC1CCOCC1.
What is the InChIKey of 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde?
The InChIKey is QAEOTZHLKSMCBV-HEHNFIMWSA-N. The full InChI is InChI=1S/C18H18F2N4O3/c19-18(20)27-14-5-11(7-22-8-14)17(21)15-9-23-13(10-25)6-16(15)24-12-1-3-26-4-2-12/h5-10,12,18,21H,1-4H2,(H,23,24)/b21-17+.
What are the key properties of 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde?
5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde has a molecular weight of 376.36 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde is sourced from PubChem (CID 162359044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).