4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide

C15H14Cl3N4O2+ — CID 135590406

IUPAC4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide
SMILESC[C@@H]1C[C@H]1c1ccc(/C=N/NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)o1
InChIInChI=1S/C15H13Cl3N4O2/c1-6-4-8(6)9-3-2-7(24-9)5-20-22-15(23)13-10(16)12(19)11(17)14(18)21-13/h2-3,5-6,8H,4H2,1H3,(H2,19,21)(H,22,23)/p+1/b20-5+/t6-,8-/m1/s1
InChIKeyAACVBBCCAOVRLK-XTDUJZPUSA-O
MW388.66 g/mol
LogP3.52
Rot. Bonds4

About 4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide

4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide (PubChem CID 135590406) has the molecular formula C15H14Cl3N4O2+ and a molecular weight of 388.66 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide
PubChem CID135590406
Molecular FormulaC15H14Cl3N4O2+
Molecular Weight388.66 g/mol
Exact Mass387.02
IUPAC Name4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide
SMILESC[C@@H]1C[C@H]1c1ccc(/C=N/NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)o1
InChIInChI=1S/C15H13Cl3N4O2/c1-6-4-8(6)9-3-2-7(24-9)5-20-22-15(23)13-10(16)12(19)11(17)14(18)21-13/h2-3,5-6,8H,4H2,1H3,(H2,19,21)(H,22,23)/p+1/b20-5+/t6-,8-/m1/s1
InChIKeyAACVBBCCAOVRLK-XTDUJZPUSA-O
XLogP3.52
TPSA94.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.66
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-3,5,6-trichloro-N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 9395129
4-fluoro-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9390659
4-hydroxy-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9391276
4-chloro-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-sulfamoylbenzamide
CID 9395667
3,4-dimethoxy-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9391704
tert-butyl N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamate
CID 9391101
4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide
CID 135905967
N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 9390561
4-ethoxy-3-methoxy-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9396092
5-ethyl-4-methyl-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiophene-2-carboxamide
CID 9396442
5-ethyl-4-methyl-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiophene-2-carboxamide
CID 9396453
3-methoxy-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9396622

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide (CID 135590406) is 4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide is C[C@@H]1C[C@H]1c1ccc(/C=N/NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)o1.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide?
The InChIKey is AACVBBCCAOVRLK-XTDUJZPUSA-O. The full InChI is InChI=1S/C15H13Cl3N4O2/c1-6-4-8(6)9-3-2-7(24-9)5-20-22-15(23)13-10(16)12(19)11(17)14(18)21-13/h2-3,5-6,8H,4H2,1H3,(H2,19,21)(H,22,23)/p+1/b20-5+/t6-,8-/m1/s1.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide has a molecular weight of 388.66 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135590406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).