N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine

C16H16FN5O2 — CID 126074663

IUPACN-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccc(N3CCCC3)c(F)c2)nc1
InChIInChI=1S/C16H16FN5O2/c17-14-9-12(3-5-15(14)21-7-1-2-8-21)10-19-20-16-6-4-13(11-18-16)22(23)24/h3-6,9-11H,1-2,7-8H2,(H,18,20)/b19-10-
InChIKeyIJQFDOHPPWMYDB-GRSHGNNSSA-N
MW329.34 g/mol
LogP3.18
Rot. Bonds5

About N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine

N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine (PubChem CID 126074663) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine
PubChem CID126074663
Molecular FormulaC16H16FN5O2
Molecular Weight329.34 g/mol
Exact Mass329.13
IUPAC NameN-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccc(N3CCCC3)c(F)c2)nc1
InChIInChI=1S/C16H16FN5O2/c17-14-9-12(3-5-15(14)21-7-1-2-8-21)10-19-20-16-6-4-13(11-18-16)22(23)24/h3-6,9-11H,1-2,7-8H2,(H,18,20)/b19-10-
InChIKeyIJQFDOHPPWMYDB-GRSHGNNSSA-N
XLogP3.18
TPSA83.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine?
The IUPAC name of N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine (CID 126074663) is N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(N/N=C\c2ccc(N3CCCC3)c(F)c2)nc1.
What is the InChIKey of N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine?
The InChIKey is IJQFDOHPPWMYDB-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H16FN5O2/c17-14-9-12(3-5-15(14)21-7-1-2-8-21)10-19-20-16-6-4-13(11-18-16)22(23)24/h3-6,9-11H,1-2,7-8H2,(H,18,20)/b19-10-.
What are the key properties of N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine?
N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine has a molecular weight of 329.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine is sourced from PubChem (CID 126074663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).