2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide

C28H29F4N3O4 — CID 163362774

IUPAC2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(OC[C@H]3CCCN3C)cc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C28H29F4N3O4/c1-3-38-25-14-26(36)33-15-23(25)17-6-7-18(24(29)9-17)10-27(37)34-20-11-19(28(30,31)32)12-22(13-20)39-16-21-5-4-8-35(21)2/h6-7,9,11-15,21H,3-5,8,10,16H2,1-2H3,(H,33,36)(H,34,37)/t21-/m1/s1
InChIKeyWCLJSPIHRBSQLC-OAQYLSRUSA-N
MW547.55 g/mol
LogP5.25
Rot. Bonds9

About 2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide

2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 163362774) has the molecular formula C28H29F4N3O4 and a molecular weight of 547.55 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide
PubChem CID163362774
Molecular FormulaC28H29F4N3O4
Molecular Weight547.55 g/mol
Exact Mass547.21
IUPAC Name2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(OC[C@H]3CCCN3C)cc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C28H29F4N3O4/c1-3-38-25-14-26(36)33-15-23(25)17-6-7-18(24(29)9-17)10-27(37)34-20-11-19(28(30,31)32)12-22(13-20)39-16-21-5-4-8-35(21)2/h6-7,9,11-15,21H,3-5,8,10,16H2,1-2H3,(H,33,36)(H,34,37)/t21-/m1/s1
InChIKeyWCLJSPIHRBSQLC-OAQYLSRUSA-N
XLogP5.25
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide (CID 163362774) is 2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide is CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(OC[C@H]3CCCN3C)cc(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WCLJSPIHRBSQLC-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29F4N3O4/c1-3-38-25-14-26(36)33-15-23(25)17-6-7-18(24(29)9-17)10-27(37)34-20-11-19(28(30,31)32)12-22(13-20)39-16-21-5-4-8-35(21)2/h6-7,9,11-15,21H,3-5,8,10,16H2,1-2H3,(H,33,36)(H,34,37)/t21-/m1/s1.
What are the key properties of 2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide?
2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 547.55 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 163362774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).