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

C29H26F5N3O6 — CID 169319222

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylmethoxy)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(OCC4CCOC4)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C29H26F5N3O6/c1-40-18-10-21(31)24(22(32)11-18)19-12-37(26-20(30)6-7-23(35-26)42-14-15-8-9-41-13-15)28(39)25(19)36-27(38)16-2-4-17(5-3-16)43-29(33)34/h2-7,10-11,15,19,25,29H,8-9,12-14H2,1H3,(H,36,38)/t15?,19-,25-/m0/s1
InChIKeyPZTJXQXTJRQTIW-JJSJJZITSA-N
MW607.53 g/mol
LogP4.45
Rot. Bonds10

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylmethoxy)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319222) has the molecular formula C29H26F5N3O6 and a molecular weight of 607.53 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylmethoxy)-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-(oxolan-3-ylmethoxy)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319222
Molecular FormulaC29H26F5N3O6
Molecular Weight607.53 g/mol
Exact Mass607.17
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylmethoxy)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(OCC4CCOC4)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C29H26F5N3O6/c1-40-18-10-21(31)24(22(32)11-18)19-12-37(26-20(30)6-7-23(35-26)42-14-15-8-9-41-13-15)28(39)25(19)36-27(38)16-2-4-17(5-3-16)43-29(33)34/h2-7,10-11,15,19,25,29H,8-9,12-14H2,1H3,(H,36,38)/t15?,19-,25-/m0/s1
InChIKeyPZTJXQXTJRQTIW-JJSJJZITSA-N
XLogP4.45
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylmethoxy)-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-(oxolan-3-ylmethoxy)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319222) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylmethoxy)-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-(oxolan-3-ylmethoxy)-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-(oxolan-3-ylmethoxy)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3nc(OCC4CCOC4)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-(oxolan-3-ylmethoxy)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is PZTJXQXTJRQTIW-JJSJJZITSA-N. The full InChI is InChI=1S/C29H26F5N3O6/c1-40-18-10-21(31)24(22(32)11-18)19-12-37(26-20(30)6-7-23(35-26)42-14-15-8-9-41-13-15)28(39)25(19)36-27(38)16-2-4-17(5-3-16)43-29(33)34/h2-7,10-11,15,19,25,29H,8-9,12-14H2,1H3,(H,36,38)/t15?,19-,25-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylmethoxy)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylmethoxy)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 607.53 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-(oxolan-3-ylmethoxy)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).