N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide

C17H13Cl3F2N6O — CID 10298327

IUPACN-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide
SMILESCC(Cl)(Cl)C(/N=C(\NC#N)Nc1ccc(Cl)nc1)NC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C17H13Cl3F2N6O/c1-17(19,20)15(27-14(29)9-4-10(21)6-11(22)5-9)28-16(25-8-23)26-12-2-3-13(18)24-7-12/h2-7,15H,1H3,(H,27,29)(H2,25,26,28)
InChIKeyGGYHIXVMGNKTHP-UHFFFAOYSA-N
MW461.69 g/mol
LogP3.80
Rot. Bonds5

About N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide

N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide (PubChem CID 10298327) has the molecular formula C17H13Cl3F2N6O and a molecular weight of 461.69 g/mol. Its IUPAC name is N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide
PubChem CID10298327
Molecular FormulaC17H13Cl3F2N6O
Molecular Weight461.69 g/mol
Exact Mass460.02
IUPAC NameN-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide
SMILESCC(Cl)(Cl)C(/N=C(\NC#N)Nc1ccc(Cl)nc1)NC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C17H13Cl3F2N6O/c1-17(19,20)15(27-14(29)9-4-10(21)6-11(22)5-9)28-16(25-8-23)26-12-2-3-13(18)24-7-12/h2-7,15H,1H3,(H,27,29)(H2,25,26,28)
InChIKeyGGYHIXVMGNKTHP-UHFFFAOYSA-N
XLogP3.80
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.69
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide?
The IUPAC name of N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide (CID 10298327) is N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide is CC(Cl)(Cl)C(/N=C(\NC#N)Nc1ccc(Cl)nc1)NC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide?
The InChIKey is GGYHIXVMGNKTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3F2N6O/c1-17(19,20)15(27-14(29)9-4-10(21)6-11(22)5-9)28-16(25-8-23)26-12-2-3-13(18)24-7-12/h2-7,15H,1H3,(H,27,29)(H2,25,26,28).
What are the key properties of N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide?
N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide has a molecular weight of 461.69 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide is sourced from PubChem (CID 10298327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).