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

C24H20ClF2N3O4 — CID 169319132

IUPAC4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3ncccc3OC)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C24H20ClF2N3O4/c1-33-15-10-17(26)20(18(27)11-15)16-12-30(22-19(34-2)4-3-9-28-22)24(32)21(16)29-23(31)13-5-7-14(25)8-6-13/h3-11,16,21H,12H2,1-2H3,(H,29,31)/t16-,21-/m0/s1
InChIKeyXIUANPIOQBPQIY-KKSFZXQISA-N
MW487.89 g/mol
LogP3.96
Rot. Bonds6

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319132) has the molecular formula C24H20ClF2N3O4 and a molecular weight of 487.89 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319132
Molecular FormulaC24H20ClF2N3O4
Molecular Weight487.89 g/mol
Exact Mass487.11
IUPAC Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3ncccc3OC)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C24H20ClF2N3O4/c1-33-15-10-17(26)20(18(27)11-15)16-12-30(22-19(34-2)4-3-9-28-22)24(32)21(16)29-23(31)13-5-7-14(25)8-6-13/h3-11,16,21H,12H2,1-2H3,(H,29,31)/t16-,21-/m0/s1
InChIKeyXIUANPIOQBPQIY-KKSFZXQISA-N
XLogP3.96
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide (CID 169319132) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3ncccc3OC)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-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is XIUANPIOQBPQIY-KKSFZXQISA-N. The full InChI is InChI=1S/C24H20ClF2N3O4/c1-33-15-10-17(26)20(18(27)11-15)16-12-30(22-19(34-2)4-3-9-28-22)24(32)21(16)29-23(31)13-5-7-14(25)8-6-13/h3-11,16,21H,12H2,1-2H3,(H,29,31)/t16-,21-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 487.89 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).