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

C27H21F5N4O5 — CID 169319413

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(N4CCC4=O)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C27H21F5N4O5/c1-40-15-10-18(29)22(19(30)11-15)16-12-36(24-17(28)6-7-20(33-24)35-9-8-21(35)37)26(39)23(16)34-25(38)13-2-4-14(5-3-13)41-27(31)32/h2-7,10-11,16,23,27H,8-9,12H2,1H3,(H,34,38)/t16-,23-/m0/s1
InChIKeyTWXHSDFISQGMBK-HJPURHCSSA-N
MW576.48 g/mol
LogP3.77
Rot. Bonds8

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319413) has the molecular formula C27H21F5N4O5 and a molecular weight of 576.48 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319413
Molecular FormulaC27H21F5N4O5
Molecular Weight576.48 g/mol
Exact Mass576.14
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(N4CCC4=O)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C27H21F5N4O5/c1-40-15-10-18(29)22(19(30)11-15)16-12-36(24-17(28)6-7-20(33-24)35-9-8-21(35)37)26(39)23(16)34-25(38)13-2-4-14(5-3-13)41-27(31)32/h2-7,10-11,16,23,27H,8-9,12H2,1H3,(H,34,38)/t16-,23-/m0/s1
InChIKeyTWXHSDFISQGMBK-HJPURHCSSA-N
XLogP3.77
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319413) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3nc(N4CCC4=O)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is TWXHSDFISQGMBK-HJPURHCSSA-N. The full InChI is InChI=1S/C27H21F5N4O5/c1-40-15-10-18(29)22(19(30)11-15)16-12-36(24-17(28)6-7-20(33-24)35-9-8-21(35)37)26(39)23(16)34-25(38)13-2-4-14(5-3-13)41-27(31)32/h2-7,10-11,16,23,27H,8-9,12H2,1H3,(H,34,38)/t16-,23-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 576.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-oxoazetidin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).