4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide

C30H32F6N4O5 — CID 162437403

IUPAC4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide
SMILESC.CNC(=O)c1ccc(OC(F)(F)F)cc1.COc1cc(F)c(C2CC(=O)N(c3nc(NC4CCOC4)ccc3F)C2)c(F)c1
InChIInChI=1S/C20H20F3N3O3.C9H8F3NO2.CH4/c1-28-13-7-15(22)19(16(23)8-13)11-6-18(27)26(9-11)20-14(21)2-3-17(25-20)24-12-4-5-29-10-12;1-13-8(14)6-2-4-7(5-3-6)15-9(10,11)12;/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,24,25);2-5H,1H3,(H,13,14);1H4
InChIKeyPJTZKQITZWMZOE-UHFFFAOYSA-N
MW642.60 g/mol
LogP5.81
Rot. Bonds7

About 4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide

4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide (PubChem CID 162437403) has the molecular formula C30H32F6N4O5 and a molecular weight of 642.60 g/mol. Its IUPAC name is 4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide
PubChem CID162437403
Molecular FormulaC30H32F6N4O5
Molecular Weight642.60 g/mol
Exact Mass642.23
IUPAC Name4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide
SMILESC.CNC(=O)c1ccc(OC(F)(F)F)cc1.COc1cc(F)c(C2CC(=O)N(c3nc(NC4CCOC4)ccc3F)C2)c(F)c1
InChIInChI=1S/C20H20F3N3O3.C9H8F3NO2.CH4/c1-28-13-7-15(22)19(16(23)8-13)11-6-18(27)26(9-11)20-14(21)2-3-17(25-20)24-12-4-5-29-10-12;1-13-8(14)6-2-4-7(5-3-6)15-9(10,11)12;/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,24,25);2-5H,1H3,(H,13,14);1H4
InChIKeyPJTZKQITZWMZOE-UHFFFAOYSA-N
XLogP5.81
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide with MolForge

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Related Compounds

US20230348426, Example 42
CID 169319013
US20230348426, Example 524
CID 169319014
US20230348426, Example 535
CID 169319222
US20230348426, Example 528
CID 169319236
US20230348426, Example 718
CID 169319364
US20230348426, Example 46
CID 169319413
2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide
CID 91668763
2-[4-[(3R)-1-[6-(difluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 117710967
2-[4-[(3R)-1-[6-(dimethylamino)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 117711013
N-ethyl-2-[4-[(3R)-1-(5-fluoro-6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117711017
N-ethyl-2-[4-[(3R)-1-[5-fluoro-6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117711026
N-ethyl-2-[4-[(3R)-1-(3-fluoro-6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117711044

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide?
The IUPAC name of 4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide (CID 162437403) is 4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide is C.CNC(=O)c1ccc(OC(F)(F)F)cc1.COc1cc(F)c(C2CC(=O)N(c3nc(NC4CCOC4)ccc3F)C2)c(F)c1.
What is the InChIKey of 4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide?
The InChIKey is PJTZKQITZWMZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3.C9H8F3NO2.CH4/c1-28-13-7-15(22)19(16(23)8-13)11-6-18(27)26(9-11)20-14(21)2-3-17(25-20)24-12-4-5-29-10-12;1-13-8(14)6-2-4-7(5-3-6)15-9(10,11)12;/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,24,25);2-5H,1H3,(H,13,14);1H4.
What are the key properties of 4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide?
4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide has a molecular weight of 642.60 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(oxolan-3-ylamino)-2-pyridinyl]pyrrolidin-2-one;methane;N-methyl-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 162437403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).