4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

C28H26ClF2N3O6 — CID 169319418

IUPAC4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn([C@H]4COC[C@@H]4O)c3=O)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C28H26ClF2N3O6/c1-14-7-8-33(21-12-40-13-22(21)35)28(38)25(14)34-11-18(23-19(30)9-17(39-2)10-20(23)31)24(27(34)37)32-26(36)15-3-5-16(29)6-4-15/h3-10,18,21-22,24,35H,11-13H2,1-2H3,(H,32,36)/t18-,21-,22-,24-/m0/s1
InChIKeyTXXAPNRVICLURH-CKLTXHEASA-N
MW573.98 g/mol
LogP2.96
Rot. Bonds6

About 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319418) has the molecular formula C28H26ClF2N3O6 and a molecular weight of 573.98 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319418
Molecular FormulaC28H26ClF2N3O6
Molecular Weight573.98 g/mol
Exact Mass573.15
IUPAC Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn([C@H]4COC[C@@H]4O)c3=O)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C28H26ClF2N3O6/c1-14-7-8-33(21-12-40-13-22(21)35)28(38)25(14)34-11-18(23-19(30)9-17(39-2)10-20(23)31)24(27(34)37)32-26(36)15-3-5-16(29)6-4-15/h3-10,18,21-22,24,35H,11-13H2,1-2H3,(H,32,36)/t18-,21-,22-,24-/m0/s1
InChIKeyTXXAPNRVICLURH-CKLTXHEASA-N
XLogP2.96
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.98
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319418) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3c(C)ccn([C@H]4COC[C@@H]4O)c3=O)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is TXXAPNRVICLURH-CKLTXHEASA-N. The full InChI is InChI=1S/C28H26ClF2N3O6/c1-14-7-8-33(21-12-40-13-22(21)35)28(38)25(14)34-11-18(23-19(30)9-17(39-2)10-20(23)31)24(27(34)37)32-26(36)15-3-5-16(29)6-4-15/h3-10,18,21-22,24,35H,11-13H2,1-2H3,(H,32,36)/t18-,21-,22-,24-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 573.98 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).