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

C20H15F3N4O5 — CID 90225831

IUPACN-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide
SMILESCOc1cc(C(=O)N[C@@H](c2ccc(OCF)c(F)c2)c2ncccc2F)ncc1[N+](=O)[O-]
InChIInChI=1S/C20H15F3N4O5/c1-31-17-8-14(25-9-15(17)27(29)30)20(28)26-18(19-12(22)3-2-6-24-19)11-4-5-16(32-10-21)13(23)7-11/h2-9,18H,10H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeyOGYQUEVHGZZPGY-SFHVURJKSA-N
MW448.36 g/mol
LogP3.50
Rot. Bonds8

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

N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide (PubChem CID 90225831) has the molecular formula C20H15F3N4O5 and a molecular weight of 448.36 g/mol. Its IUPAC name is N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide
PubChem CID90225831
Molecular FormulaC20H15F3N4O5
Molecular Weight448.36 g/mol
Exact Mass448.10
IUPAC NameN-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide
SMILESCOc1cc(C(=O)N[C@@H](c2ccc(OCF)c(F)c2)c2ncccc2F)ncc1[N+](=O)[O-]
InChIInChI=1S/C20H15F3N4O5/c1-31-17-8-14(25-9-15(17)27(29)30)20(28)26-18(19-12(22)3-2-6-24-19)11-4-5-16(32-10-21)13(23)7-11/h2-9,18H,10H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeyOGYQUEVHGZZPGY-SFHVURJKSA-N
XLogP3.50
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.50
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-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide?
The IUPAC name of N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide (CID 90225831) is N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide.
What is the SMILES notation for N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide?
The canonical SMILES for N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide is COc1cc(C(=O)N[C@@H](c2ccc(OCF)c(F)c2)c2ncccc2F)ncc1[N+](=O)[O-].
What is the InChIKey of N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide?
The InChIKey is OGYQUEVHGZZPGY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H15F3N4O5/c1-31-17-8-14(25-9-15(17)27(29)30)20(28)26-18(19-12(22)3-2-6-24-19)11-4-5-16(32-10-21)13(23)7-11/h2-9,18H,10H2,1H3,(H,26,28)/t18-/m0/s1.
What are the key properties of N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide?
N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide has a molecular weight of 448.36 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4-methoxy-5-nitropyridine-2-carboxamide is sourced from PubChem (CID 90225831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).