(2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C23H27FN4O6 — CID 23986383

IUPAC(2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cn1)C1=C[C@H](c2ccc(F)cc2)C[C@H](OCCCCO)O1
InChIInChI=1S/C23H27FN4O6/c24-18-5-3-16(4-6-18)17-13-20(34-22(14-17)33-12-2-1-11-29)23(30)26-10-9-25-21-8-7-19(15-27-21)28(31)32/h3-8,13,15,17,22,29H,1-2,9-12,14H2,(H,25,27)(H,26,30)/t17-,22+/m0/s1
InChIKeyCDSBNDIPDSTAGI-HTAPYJJXSA-N
MW474.49 g/mol
LogP2.86
Rot. Bonds12

About (2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23986383) has the molecular formula C23H27FN4O6 and a molecular weight of 474.49 g/mol. Its IUPAC name is (2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23986383
Molecular FormulaC23H27FN4O6
Molecular Weight474.49 g/mol
Exact Mass474.19
IUPAC Name(2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cn1)C1=C[C@H](c2ccc(F)cc2)C[C@H](OCCCCO)O1
InChIInChI=1S/C23H27FN4O6/c24-18-5-3-16(4-6-18)17-13-20(34-22(14-17)33-12-2-1-11-29)23(30)26-10-9-25-21-8-7-19(15-27-21)28(31)32/h3-8,13,15,17,22,29H,1-2,9-12,14H2,(H,25,27)(H,26,30)/t17-,22+/m0/s1
InChIKeyCDSBNDIPDSTAGI-HTAPYJJXSA-N
XLogP2.86
TPSA135.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23986383) is (2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCCNc1ccc([N+](=O)[O-])cn1)C1=C[C@H](c2ccc(F)cc2)C[C@H](OCCCCO)O1.
What is the InChIKey of (2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is CDSBNDIPDSTAGI-HTAPYJJXSA-N. The full InChI is InChI=1S/C23H27FN4O6/c24-18-5-3-16(4-6-18)17-13-20(34-22(14-17)33-12-2-1-11-29)23(30)26-10-9-25-21-8-7-19(15-27-21)28(31)32/h3-8,13,15,17,22,29H,1-2,9-12,14H2,(H,25,27)(H,26,30)/t17-,22+/m0/s1.
What are the key properties of (2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 474.49 g/mol, XLogP of 2.86, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23986383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).