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

C23H21F3N4O5 — CID 90124848

IUPAC6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide
SMILESCCCCOc1nc(C(=O)N[C@@H](c2ccc(OCF)c(F)c2)c2ncccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H21F3N4O5/c1-2-3-11-34-23-18(30(32)33)8-7-17(28-23)22(31)29-20(21-15(25)5-4-10-27-21)14-6-9-19(35-13-24)16(26)12-14/h4-10,12,20H,2-3,11,13H2,1H3,(H,29,31)/t20-/m0/s1
InChIKeyRSHJNHYKMZKVLA-FQEVSTJZSA-N
MW490.44 g/mol
LogP4.67
Rot. Bonds11

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

6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide (PubChem CID 90124848) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is 6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide.

Molecular Properties

Compound Name6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide
PubChem CID90124848
Molecular FormulaC23H21F3N4O5
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Name6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide
SMILESCCCCOc1nc(C(=O)N[C@@H](c2ccc(OCF)c(F)c2)c2ncccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H21F3N4O5/c1-2-3-11-34-23-18(30(32)33)8-7-17(28-23)22(31)29-20(21-15(25)5-4-10-27-21)14-6-9-19(35-13-24)16(26)12-14/h4-10,12,20H,2-3,11,13H2,1H3,(H,29,31)/t20-/m0/s1
InChIKeyRSHJNHYKMZKVLA-FQEVSTJZSA-N
XLogP4.67
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide?
The IUPAC name of 6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide (CID 90124848) is 6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide.
What is the SMILES notation for 6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide?
The canonical SMILES for 6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide is CCCCOc1nc(C(=O)N[C@@H](c2ccc(OCF)c(F)c2)c2ncccc2F)ccc1[N+](=O)[O-].
What is the InChIKey of 6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide?
The InChIKey is RSHJNHYKMZKVLA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-2-3-11-34-23-18(30(32)33)8-7-17(28-23)22(31)29-20(21-15(25)5-4-10-27-21)14-6-9-19(35-13-24)16(26)12-14/h4-10,12,20H,2-3,11,13H2,1H3,(H,29,31)/t20-/m0/s1.
What are the key properties of 6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide?
6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide has a molecular weight of 490.44 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-nitropyridine-2-carboxamide is sourced from PubChem (CID 90124848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).