[3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium

C17H16ClF2N4O3+ — CID 149036282

IUPAC[3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium
SMILESNC=C(C=[NH+]OC(N)=O)Cc1cnc(OC(F)F)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C17H15ClF2N4O3/c18-13-3-1-2-12(6-13)14-5-10(8-23-15(14)26-16(19)20)4-11(7-21)9-24-27-17(22)25/h1-3,5-9,16H,4,21H2,(H2,22,25)/p+1
InChIKeyQGRPJMMFCXNNFO-UHFFFAOYSA-O
MW397.79 g/mol
LogP1.55
Rot. Bonds7

About [3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium

[3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium (PubChem CID 149036282) has the molecular formula C17H16ClF2N4O3+ and a molecular weight of 397.79 g/mol. Its IUPAC name is [3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium.

Molecular Properties

Compound Name[3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium
PubChem CID149036282
Molecular FormulaC17H16ClF2N4O3+
Molecular Weight397.79 g/mol
Exact Mass397.09
IUPAC Name[3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium
SMILESNC=C(C=[NH+]OC(N)=O)Cc1cnc(OC(F)F)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C17H15ClF2N4O3/c18-13-3-1-2-12(6-13)14-5-10(8-23-15(14)26-16(19)20)4-11(7-21)9-24-27-17(22)25/h1-3,5-9,16H,4,21H2,(H2,22,25)/p+1
InChIKeyQGRPJMMFCXNNFO-UHFFFAOYSA-O
XLogP1.55
TPSA114.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-chloro-4-(2-methoxy-3-pyridinyl)phenyl]-N-hydroxyprop-2-enamide
CID 70694321
(Z)-1-(3-chlorophenyl)-N-methoxy-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]methanimine
CID 76330533
(2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]methyl]butanamide
CID 11603440
(1R)-1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]pyridin-3-yl]methyl]ethanamine
CID 45377849
[4-Phenyl-3-(trifluoromethyl)-2-pyridinyl] carbamate
CID 66589356
[4-(5-Chloro-2-methoxypyridin-3-yl)-3-trifluoromethoxy-benzyl]-carbamic acid-tert-butyl ester
CID 67244039
4-(5-Chloro-2-methoxypyridin-3-yl)-3-trifluoromethoxy-benzylamine
CID 67246473
4-(5-Chloro-2-methoxy-pyridin-3-yl)-3-methoxy-benzylamine trifluoromethyl acetate
CID 67246780
[(5-Chloro-6-methoxypyridin-3-yl)(4-fluorophenyl)methyl]amine
CID 69243507
2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide
CID 73026345
1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine
CID 75112905
3-(3-Chlorophenyl)-2-(difluoromethoxy)-5-[(5-ethylpyridin-3-yl)methyl]pyridine
CID 86296953

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium?
The IUPAC name of [3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium (CID 149036282) is [3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium.
What is the SMILES notation for [3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium?
The canonical SMILES for [3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium is NC=C(C=[NH+]OC(N)=O)Cc1cnc(OC(F)F)c(-c2cccc(Cl)c2)c1.
What is the InChIKey of [3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium?
The InChIKey is QGRPJMMFCXNNFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15ClF2N4O3/c18-13-3-1-2-12(6-13)14-5-10(8-23-15(14)26-16(19)20)4-11(7-21)9-24-27-17(22)25/h1-3,5-9,16H,4,21H2,(H2,22,25)/p+1.
What are the key properties of [3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium?
[3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium has a molecular weight of 397.79 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]prop-2-enylidene]-carbamoyloxyazanium is sourced from PubChem (CID 149036282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).