6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine

C19H18ClFN6O3 — CID 86702338

IUPAC6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine
SMILESCOc1ncc(Cl)cc1Nc1nc(N[C@@H](C)c2ccc(F)cn2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18ClFN6O3/c1-10-6-16(27(28)29)18(25-15-7-12(20)8-23-19(15)30-3)26-17(10)24-11(2)14-5-4-13(21)9-22-14/h4-9,11H,1-3H3,(H2,24,25,26)/t11-/m0/s1
InChIKeyDEYTZKONNPIOOZ-NSHDSACASA-N
MW432.84 g/mol
LogP4.81
Rot. Bonds7

About 6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine

6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine (PubChem CID 86702338) has the molecular formula C19H18ClFN6O3 and a molecular weight of 432.84 g/mol. Its IUPAC name is 6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine
PubChem CID86702338
Molecular FormulaC19H18ClFN6O3
Molecular Weight432.84 g/mol
Exact Mass432.11
IUPAC Name6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine
SMILESCOc1ncc(Cl)cc1Nc1nc(N[C@@H](C)c2ccc(F)cn2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18ClFN6O3/c1-10-6-16(27(28)29)18(25-15-7-12(20)8-23-19(15)30-3)26-17(10)24-11(2)14-5-4-13(21)9-22-14/h4-9,11H,1-3H3,(H2,24,25,26)/t11-/m0/s1
InChIKeyDEYTZKONNPIOOZ-NSHDSACASA-N
XLogP4.81
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine (CID 86702338) is 6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine is COc1ncc(Cl)cc1Nc1nc(N[C@@H](C)c2ccc(F)cn2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine?
The InChIKey is DEYTZKONNPIOOZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClFN6O3/c1-10-6-16(27(28)29)18(25-15-7-12(20)8-23-19(15)30-3)26-17(10)24-11(2)14-5-4-13(21)9-22-14/h4-9,11H,1-3H3,(H2,24,25,26)/t11-/m0/s1.
What are the key properties of 6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine?
6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine has a molecular weight of 432.84 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-chloro-2-methoxy-3-pyridinyl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-5-nitropyridine-2,6-diamine is sourced from PubChem (CID 86702338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).