(3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C26H26F4N4O4 — CID 89476614

IUPAC(3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1
InChIInChI=1S/C26H26F4N4O4/c1-3-37-19-7-8-20(27)22(11-19)34-21(12-23(33-34)32-25(36)18-10-24(35)31-13-18)17-6-4-5-16(9-17)14-38-15(2)26(28,29)30/h4-9,11-12,15,18H,3,10,13-14H2,1-2H3,(H,31,35)(H,32,33,36)/t15-,18+/m1/s1
InChIKeyOUOFWJRERYFAPU-QAPCUYQASA-N
MW534.51 g/mol
LogP4.62
Rot. Bonds9

About (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476614) has the molecular formula C26H26F4N4O4 and a molecular weight of 534.51 g/mol. Its IUPAC name is (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID89476614
Molecular FormulaC26H26F4N4O4
Molecular Weight534.51 g/mol
Exact Mass534.19
IUPAC Name(3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1
InChIInChI=1S/C26H26F4N4O4/c1-3-37-19-7-8-20(27)22(11-19)34-21(12-23(33-34)32-25(36)18-10-24(35)31-13-18)17-6-4-5-16(9-17)14-38-15(2)26(28,29)30/h4-9,11-12,15,18H,3,10,13-14H2,1-2H3,(H,31,35)(H,32,33,36)/t15-,18+/m1/s1
InChIKeyOUOFWJRERYFAPU-QAPCUYQASA-N
XLogP4.62
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89476614) is (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1.
What is the InChIKey of (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OUOFWJRERYFAPU-QAPCUYQASA-N. The full InChI is InChI=1S/C26H26F4N4O4/c1-3-37-19-7-8-20(27)22(11-19)34-21(12-23(33-34)32-25(36)18-10-24(35)31-13-18)17-6-4-5-16(9-17)14-38-15(2)26(28,29)30/h4-9,11-12,15,18H,3,10,13-14H2,1-2H3,(H,31,35)(H,32,33,36)/t15-,18+/m1/s1.
What are the key properties of (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 534.51 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).