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

C20H13F5N4O5 — CID 71144214

IUPACN-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-methoxy-5-nitropyridine-2-carboxamide
SMILESCOc1cc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1[N+](=O)[O-]
InChIInChI=1S/C20H13F5N4O5/c1-33-16-8-13(27-9-14(16)29(31)32)19(30)28-17(18-11(21)3-2-6-26-18)10-4-5-15(12(22)7-10)34-20(23,24)25/h2-9,17H,1H3,(H,28,30)/t17-/m0/s1
InChIKeyXXEUWQJRIBPPGC-KRWDZBQOSA-N
MW484.34 g/mol
LogP4.09
Rot. Bonds7

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

N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-methoxy-5-nitropyridine-2-carboxamide (PubChem CID 71144214) has the molecular formula C20H13F5N4O5 and a molecular weight of 484.34 g/mol. Its IUPAC name is N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-methoxy-5-nitropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-methoxy-5-nitropyridine-2-carboxamide
PubChem CID71144214
Molecular FormulaC20H13F5N4O5
Molecular Weight484.34 g/mol
Exact Mass484.08
IUPAC NameN-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-methoxy-5-nitropyridine-2-carboxamide
SMILESCOc1cc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1[N+](=O)[O-]
InChIInChI=1S/C20H13F5N4O5/c1-33-16-8-13(27-9-14(16)29(31)32)19(30)28-17(18-11(21)3-2-6-26-18)10-4-5-15(12(22)7-10)34-20(23,24)25/h2-9,17H,1H3,(H,28,30)/t17-/m0/s1
InChIKeyXXEUWQJRIBPPGC-KRWDZBQOSA-N
XLogP4.09
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
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]-4-methoxy-5-nitropyridine-2-carboxamide?
The IUPAC name of N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-methoxy-5-nitropyridine-2-carboxamide (CID 71144214) is N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-methoxy-5-nitropyridine-2-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-methoxy-5-nitropyridine-2-carboxamide?
The canonical SMILES for N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-methoxy-5-nitropyridine-2-carboxamide is COc1cc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1[N+](=O)[O-].
What is the InChIKey of N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-methoxy-5-nitropyridine-2-carboxamide?
The InChIKey is XXEUWQJRIBPPGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H13F5N4O5/c1-33-16-8-13(27-9-14(16)29(31)32)19(30)28-17(18-11(21)3-2-6-26-18)10-4-5-15(12(22)7-10)34-20(23,24)25/h2-9,17H,1H3,(H,28,30)/t17-/m0/s1.
What are the key properties of N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-methoxy-5-nitropyridine-2-carboxamide?
N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-methoxy-5-nitropyridine-2-carboxamide has a molecular weight of 484.34 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 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]-4-methoxy-5-nitropyridine-2-carboxamide is sourced from PubChem (CID 71144214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).