N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide

C19H11F5N4O5 — CID 71144193

IUPACN-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide
SMILESO=C(N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc(O)c([N+](=O)[O-])n1
InChIInChI=1S/C19H11F5N4O5/c20-10-2-1-7-25-16(10)15(9-3-6-14(11(21)8-9)33-19(22,23)24)27-18(30)12-4-5-13(29)17(26-12)28(31)32/h1-8,15,29H,(H,27,30)/t15-/m0/s1
InChIKeyUYPHCLMZOUKHGN-HNNXBMFYSA-N
MW470.31 g/mol
LogP3.79
Rot. Bonds6

About N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide

N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide (PubChem CID 71144193) has the molecular formula C19H11F5N4O5 and a molecular weight of 470.31 g/mol. Its IUPAC name is N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide
PubChem CID71144193
Molecular FormulaC19H11F5N4O5
Molecular Weight470.31 g/mol
Exact Mass470.06
IUPAC NameN-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide
SMILESO=C(N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc(O)c([N+](=O)[O-])n1
InChIInChI=1S/C19H11F5N4O5/c20-10-2-1-7-25-16(10)15(9-3-6-14(11(21)8-9)33-19(22,23)24)27-18(30)12-4-5-13(29)17(26-12)28(31)32/h1-8,15,29H,(H,27,30)/t15-/m0/s1
InChIKeyUYPHCLMZOUKHGN-HNNXBMFYSA-N
XLogP3.79
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 53.79
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide?
The IUPAC name of N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide (CID 71144193) is N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide?
The canonical SMILES for N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide is O=C(N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc(O)c([N+](=O)[O-])n1.
What is the InChIKey of N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide?
The InChIKey is UYPHCLMZOUKHGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H11F5N4O5/c20-10-2-1-7-25-16(10)15(9-3-6-14(11(21)8-9)33-19(22,23)24)27-18(30)12-4-5-13(29)17(26-12)28(31)32/h1-8,15,29H,(H,27,30)/t15-/m0/s1.
What are the key properties of N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide?
N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide has a molecular weight of 470.31 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide is sourced from PubChem (CID 71144193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).