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

C23H21ClF2N4O4 — CID 169319068

IUPAC4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cn(C)nc3OC)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C23H21ClF2N4O4/c1-29-11-18(22(28-29)34-3)30-10-15(19-16(25)8-14(33-2)9-17(19)26)20(23(30)32)27-21(31)12-4-6-13(24)7-5-12/h4-9,11,15,20H,10H2,1-3H3,(H,27,31)/t15-,20-/m0/s1
InChIKeyLPGKRJQTGXTOJU-YWZLYKJASA-N
MW490.89 g/mol
LogP3.30
Rot. Bonds6

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319068) has the molecular formula C23H21ClF2N4O4 and a molecular weight of 490.89 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319068
Molecular FormulaC23H21ClF2N4O4
Molecular Weight490.89 g/mol
Exact Mass490.12
IUPAC Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cn(C)nc3OC)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C23H21ClF2N4O4/c1-29-11-18(22(28-29)34-3)30-10-15(19-16(25)8-14(33-2)9-17(19)26)20(23(30)32)27-21(31)12-4-6-13(24)7-5-12/h4-9,11,15,20H,10H2,1-3H3,(H,27,31)/t15-,20-/m0/s1
InChIKeyLPGKRJQTGXTOJU-YWZLYKJASA-N
XLogP3.30
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.89
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
CID 169319110
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(difluoromethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 169319206
4-chloro-N-[(3S,4R)-1-(4-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
CID 169319048
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide
CID 169319266
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 169319135
4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
CID 169490331
4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 162437751
4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
CID 169319129
4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(oxolan-3-ylmethoxy)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
CID 162437773
N-[(4R)-1-(4-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
CID 162437378
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 169319085
4-chloro-N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
CID 169491229

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide (CID 169319068) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-1-methylpyrazol-4-yl)-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-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3cn(C)nc3OC)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-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is LPGKRJQTGXTOJU-YWZLYKJASA-N. The full InChI is InChI=1S/C23H21ClF2N4O4/c1-29-11-18(22(28-29)34-3)30-10-15(19-16(25)8-14(33-2)9-17(19)26)20(23(30)32)27-21(31)12-4-6-13(24)7-5-12/h4-9,11,15,20H,10H2,1-3H3,(H,27,31)/t15-,20-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 490.89 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).