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

C24H29FN4O6 — CID 23847100

IUPAC(2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2ccc(F)cc2)[C@@H]1CCCO
InChIInChI=1S/C24H29FN4O6/c1-2-34-24-19(4-3-13-30)20(16-5-7-17(25)8-6-16)14-21(35-24)23(31)27-12-11-26-22-10-9-18(15-28-22)29(32)33/h5-10,14-15,19-20,24,30H,2-4,11-13H2,1H3,(H,26,28)(H,27,31)/t19-,20-,24-/m0/s1
InChIKeyAIQHDWHLLBZIRZ-SKPFHBQLSA-N
MW488.52 g/mol
LogP3.11
Rot. Bonds12

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

(2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23847100) has the molecular formula C24H29FN4O6 and a molecular weight of 488.52 g/mol. Its IUPAC name is (2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23847100
Molecular FormulaC24H29FN4O6
Molecular Weight488.52 g/mol
Exact Mass488.21
IUPAC Name(2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2ccc(F)cc2)[C@@H]1CCCO
InChIInChI=1S/C24H29FN4O6/c1-2-34-24-19(4-3-13-30)20(16-5-7-17(25)8-6-16)14-21(35-24)23(31)27-12-11-26-22-10-9-18(15-28-22)29(32)33/h5-10,14-15,19-20,24,30H,2-4,11-13H2,1H3,(H,26,28)(H,27,31)/t19-,20-,24-/m0/s1
InChIKeyAIQHDWHLLBZIRZ-SKPFHBQLSA-N
XLogP3.11
TPSA135.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.11
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 (2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23847100) is (2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2ccc(F)cc2)[C@@H]1CCCO.
What is the InChIKey of (2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is AIQHDWHLLBZIRZ-SKPFHBQLSA-N. The full InChI is InChI=1S/C24H29FN4O6/c1-2-34-24-19(4-3-13-30)20(16-5-7-17(25)8-6-16)14-21(35-24)23(31)27-12-11-26-22-10-9-18(15-28-22)29(32)33/h5-10,14-15,19-20,24,30H,2-4,11-13H2,1H3,(H,26,28)(H,27,31)/t19-,20-,24-/m0/s1.
What are the key properties of (2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 488.52 g/mol, XLogP of 3.11, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23847100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).