6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde

C21H22F2N4O3 — CID 178081335

IUPAC6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde
SMILESCOc1cnc(C(F)F)cc1-c1cc(C(=CN)/C=N/C2CCOCC2)ncc1C=O
InChIInChI=1S/C21H22F2N4O3/c1-29-20-11-27-19(21(22)23)7-17(20)16-6-18(26-10-14(16)12-28)13(8-24)9-25-15-2-4-30-5-3-15/h6-12,15,21H,2-5,24H2,1H3/b13-8?,25-9+
InChIKeySSPYUDKXKCRBEZ-CIURUUBQSA-N
MW416.43 g/mol
LogP3.45
Rot. Bonds7

About 6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde

6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde (PubChem CID 178081335) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde
PubChem CID178081335
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde
SMILESCOc1cnc(C(F)F)cc1-c1cc(C(=CN)/C=N/C2CCOCC2)ncc1C=O
InChIInChI=1S/C21H22F2N4O3/c1-29-20-11-27-19(21(22)23)7-17(20)16-6-18(26-10-14(16)12-28)13(8-24)9-25-15-2-4-30-5-3-15/h6-12,15,21H,2-5,24H2,1H3/b13-8?,25-9+
InChIKeySSPYUDKXKCRBEZ-CIURUUBQSA-N
XLogP3.45
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
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 6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde?
The IUPAC name of 6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde (CID 178081335) is 6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde?
The canonical SMILES for 6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde is COc1cnc(C(F)F)cc1-c1cc(C(=CN)/C=N/C2CCOCC2)ncc1C=O.
What is the InChIKey of 6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde?
The InChIKey is SSPYUDKXKCRBEZ-CIURUUBQSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-29-20-11-27-19(21(22)23)7-17(20)16-6-18(26-10-14(16)12-28)13(8-24)9-25-15-2-4-30-5-3-15/h6-12,15,21H,2-5,24H2,1H3/b13-8?,25-9+.
What are the key properties of 6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde?
6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde has a molecular weight of 416.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 178081335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).