N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-oxo-1H-pyridine-2-carboxamide

C19H11F5N4O5 — CID 71143959

IUPACN-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-oxo-1H-pyridine-2-carboxamide
SMILESO=C(N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc(=O)c([N+](=O)[O-])c[nH]1
InChIInChI=1S/C19H11F5N4O5/c20-10-2-1-5-25-17(10)16(9-3-4-15(11(21)6-9)33-19(22,23)24)27-18(30)12-7-14(29)13(8-26-12)28(31)32/h1-8,16H,(H,26,29)(H,27,30)/t16-/m0/s1
InChIKeyKFTYEAJZUJGUTF-INIZCTEOSA-N
MW470.31 g/mol
LogP3.37
Rot. Bonds6

About N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-oxo-1H-pyridine-2-carboxamide

N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-oxo-1H-pyridine-2-carboxamide (PubChem CID 71143959) 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-nitro-4-oxo-1H-pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-oxo-1H-pyridine-2-carboxamide
PubChem CID71143959
Molecular FormulaC19H11F5N4O5
Molecular Weight470.31 g/mol
Exact Mass470.06
IUPAC NameN-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-oxo-1H-pyridine-2-carboxamide
SMILESO=C(N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc(=O)c([N+](=O)[O-])c[nH]1
InChIInChI=1S/C19H11F5N4O5/c20-10-2-1-5-25-17(10)16(9-3-4-15(11(21)6-9)33-19(22,23)24)27-18(30)12-7-14(29)13(8-26-12)28(31)32/h1-8,16H,(H,26,29)(H,27,30)/t16-/m0/s1
InChIKeyKFTYEAJZUJGUTF-INIZCTEOSA-N
XLogP3.37
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-nitro-4-oxo-1H-pyridine-2-carboxamide?
The IUPAC name of N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-oxo-1H-pyridine-2-carboxamide (CID 71143959) is N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-oxo-1H-pyridine-2-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-oxo-1H-pyridine-2-carboxamide?
The canonical SMILES for N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-oxo-1H-pyridine-2-carboxamide is O=C(N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc(=O)c([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-oxo-1H-pyridine-2-carboxamide?
The InChIKey is KFTYEAJZUJGUTF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H11F5N4O5/c20-10-2-1-5-25-17(10)16(9-3-4-15(11(21)6-9)33-19(22,23)24)27-18(30)12-7-14(29)13(8-26-12)28(31)32/h1-8,16H,(H,26,29)(H,27,30)/t16-/m0/s1.
What are the key properties of N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-oxo-1H-pyridine-2-carboxamide?
N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-oxo-1H-pyridine-2-carboxamide has a molecular weight of 470.31 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-nitro-4-oxo-1H-pyridine-2-carboxamide is sourced from PubChem (CID 71143959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).