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

C25H29F3N4O6 — CID 23902964

IUPAC(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO
InChIInChI=1S/C25H29F3N4O6/c1-2-37-24-19(4-3-13-33)20(16-5-7-17(8-6-16)25(26,27)28)14-21(38-24)23(34)30-12-11-29-22-10-9-18(15-31-22)32(35)36/h5-10,14-15,19-20,24,33H,2-4,11-13H2,1H3,(H,29,31)(H,30,34)/t19-,20+,24+/m1/s1
InChIKeyYMTYTKBHMIXWTN-NMMYMHLASA-N
MW538.52 g/mol
LogP3.99
Rot. Bonds12

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

(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23902964) has the molecular formula C25H29F3N4O6 and a molecular weight of 538.52 g/mol. Its IUPAC name is (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23902964
Molecular FormulaC25H29F3N4O6
Molecular Weight538.52 g/mol
Exact Mass538.20
IUPAC Name(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO
InChIInChI=1S/C25H29F3N4O6/c1-2-37-24-19(4-3-13-33)20(16-5-7-17(8-6-16)25(26,27)28)14-21(38-24)23(34)30-12-11-29-22-10-9-18(15-31-22)32(35)36/h5-10,14-15,19-20,24,33H,2-4,11-13H2,1H3,(H,29,31)(H,30,34)/t19-,20+,24+/m1/s1
InChIKeyYMTYTKBHMIXWTN-NMMYMHLASA-N
XLogP3.99
TPSA135.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 53.99
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,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23902964) is (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is YMTYTKBHMIXWTN-NMMYMHLASA-N. The full InChI is InChI=1S/C25H29F3N4O6/c1-2-37-24-19(4-3-13-33)20(16-5-7-17(8-6-16)25(26,27)28)14-21(38-24)23(34)30-12-11-29-22-10-9-18(15-31-22)32(35)36/h5-10,14-15,19-20,24,33H,2-4,11-13H2,1H3,(H,29,31)(H,30,34)/t19-,20+,24+/m1/s1.
What are the key properties of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 538.52 g/mol, XLogP of 3.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23902964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).