2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine

C18H14FN7O2 — CID 170649781

IUPAC2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCc2ccc(F)cc2)nc1Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C18H14FN7O2/c19-12-3-1-11(2-4-12)10-20-17-8-7-16(26(27)28)18(22-17)21-13-5-6-14-15(9-13)24-25-23-14/h1-9H,10H2,(H2,20,21,22)(H,23,24,25)
InChIKeyPLZVCYYWVUTFIH-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.76
Rot. Bonds6

About 2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine

2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine (PubChem CID 170649781) has the molecular formula C18H14FN7O2 and a molecular weight of 379.36 g/mol. Its IUPAC name is 2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
PubChem CID170649781
Molecular FormulaC18H14FN7O2
Molecular Weight379.36 g/mol
Exact Mass379.12
IUPAC Name2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCc2ccc(F)cc2)nc1Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C18H14FN7O2/c19-12-3-1-11(2-4-12)10-20-17-8-7-16(26(27)28)18(22-17)21-13-5-6-14-15(9-13)24-25-23-14/h1-9H,10H2,(H2,20,21,22)(H,23,24,25)
InChIKeyPLZVCYYWVUTFIH-UHFFFAOYSA-N
XLogP3.76
TPSA121.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine
CID 142703260
2-N-(4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80760716
N-[2-[[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide
CID 66934455
2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
CID 67995503
6-N-ethyl-2-N-(4-fluoro-3-methylphenyl)-3-nitropyridine-2,6-diamine
CID 80805285
6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid
CID 114403481
6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 116650455
5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole
CID 170649742
2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
CID 67995901
6-N-ethyl-2-N-[(3-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 80771439
N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 116650504
4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid
CID 66934353

Frequently Asked Questions

What is the IUPAC name of 2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine (CID 170649781) is 2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine is O=[N+]([O-])c1ccc(NCc2ccc(F)cc2)nc1Nc1ccc2n[nH]nc2c1.
What is the InChIKey of 2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine?
The InChIKey is PLZVCYYWVUTFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN7O2/c19-12-3-1-11(2-4-12)10-20-17-8-7-16(26(27)28)18(22-17)21-13-5-6-14-15(9-13)24-25-23-14/h1-9H,10H2,(H2,20,21,22)(H,23,24,25).
What are the key properties of 2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine?
2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine has a molecular weight of 379.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 170649781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).