(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C32H40FN3O7 — CID 6667246

IUPAC(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C32H40FN3O7/c1-4-42-32-26(14-16-40-18-19-41-17-15-37)27(20-28(43-32)30(38)34-21-23-10-12-24(33)13-11-23)29-22(2)35(3)36(31(29)39)25-8-6-5-7-9-25/h5-13,20,26-27,32,37H,4,14-19,21H2,1-3H3,(H,34,38)/t26-,27+,32-/m0/s1
InChIKeyCVYBUDBURNZINM-XKVZAPNPSA-N
MW597.68 g/mol
LogP3.33
Rot. Bonds15

About (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6667246) has the molecular formula C32H40FN3O7 and a molecular weight of 597.68 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6667246
Molecular FormulaC32H40FN3O7
Molecular Weight597.68 g/mol
Exact Mass597.29
IUPAC Name(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C32H40FN3O7/c1-4-42-32-26(14-16-40-18-19-41-17-15-37)27(20-28(43-32)30(38)34-21-23-10-12-24(33)13-11-23)29-22(2)35(3)36(31(29)39)25-8-6-5-7-9-25/h5-13,20,26-27,32,37H,4,14-19,21H2,1-3H3,(H,34,38)/t26-,27+,32-/m0/s1
InChIKeyCVYBUDBURNZINM-XKVZAPNPSA-N
XLogP3.33
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.68
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6667246) is (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCOCCOCCO.
What is the InChIKey of (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is CVYBUDBURNZINM-XKVZAPNPSA-N. The full InChI is InChI=1S/C32H40FN3O7/c1-4-42-32-26(14-16-40-18-19-41-17-15-37)27(20-28(43-32)30(38)34-21-23-10-12-24(33)13-11-23)29-22(2)35(3)36(31(29)39)25-8-6-5-7-9-25/h5-13,20,26-27,32,37H,4,14-19,21H2,1-3H3,(H,34,38)/t26-,27+,32-/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 597.68 g/mol, XLogP of 3.33, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6667246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).