6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde

C16H15F2N3O3 — CID 162359541

IUPAC6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde
SMILES[H]/N=C(/c1cc(C=O)cnc1Nc1cccc(OC(F)F)c1)[C@H](C)O
InChIInChI=1S/C16H15F2N3O3/c1-9(23)14(19)13-5-10(8-22)7-20-15(13)21-11-3-2-4-12(6-11)24-16(17)18/h2-9,16,19,23H,1H3,(H,20,21)/b19-14+/t9-/m0/s1
InChIKeyNTESPNSABUXKLV-RCNKJQFBSA-N
MW335.31 g/mol
LogP2.99
Rot. Bonds7

About 6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde

6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde (PubChem CID 162359541) has the molecular formula C16H15F2N3O3 and a molecular weight of 335.31 g/mol. Its IUPAC name is 6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde
PubChem CID162359541
Molecular FormulaC16H15F2N3O3
Molecular Weight335.31 g/mol
Exact Mass335.11
IUPAC Name6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde
SMILES[H]/N=C(/c1cc(C=O)cnc1Nc1cccc(OC(F)F)c1)[C@H](C)O
InChIInChI=1S/C16H15F2N3O3/c1-9(23)14(19)13-5-10(8-22)7-20-15(13)21-11-3-2-4-12(6-11)24-16(17)18/h2-9,16,19,23H,1H3,(H,20,21)/b19-14+/t9-/m0/s1
InChIKeyNTESPNSABUXKLV-RCNKJQFBSA-N
XLogP2.99
TPSA95.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine
CID 162359506
6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane
CID 162359498
(4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate
CID 162359503
4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde
CID 162359645
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
CID 162359013
3-[[3-(difluoromethoxy)phenyl]hydrazinylidene]pentane-2,4-diol
CID 162544823
1-[2-(3-methoxyanilino)-3-pyridinyl]-2-methylpropan-1-one
CID 54313685
3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid
CID 162359613
N-[3-(difluoromethoxy)phenyl]-9-ethylpurin-6-amine
CID 165433989
3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine
CID 162359229
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide
CID 61178920
(2S,3S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylpentanamide
CID 61179102

Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde?
The IUPAC name of 6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde (CID 162359541) is 6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde?
The canonical SMILES for 6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde is [H]/N=C(/c1cc(C=O)cnc1Nc1cccc(OC(F)F)c1)[C@H](C)O.
What is the InChIKey of 6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde?
The InChIKey is NTESPNSABUXKLV-RCNKJQFBSA-N. The full InChI is InChI=1S/C16H15F2N3O3/c1-9(23)14(19)13-5-10(8-22)7-20-15(13)21-11-3-2-4-12(6-11)24-16(17)18/h2-9,16,19,23H,1H3,(H,20,21)/b19-14+/t9-/m0/s1.
What are the key properties of 6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde?
6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde has a molecular weight of 335.31 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 162359541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).