4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

C31H32F5N5O4 — CID 169319013

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(N4C[C@@H](C)N(C)[C@@H](C)C4)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C31H32F5N5O4/c1-16-13-40(14-17(2)39(16)3)25-10-9-22(32)28(37-25)41-15-21(26-23(33)11-20(44-4)12-24(26)34)27(30(41)43)38-29(42)18-5-7-19(8-6-18)45-31(35)36/h5-12,16-17,21,27,31H,13-15H2,1-4H3,(H,38,42)/t16-,17+,21-,27-/m0/s1
InChIKeyCWUQFKDAXDLIOR-BGJMQDAQSA-N
MW633.62 g/mol
LogP4.57
Rot. Bonds8

About 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319013) has the molecular formula C31H32F5N5O4 and a molecular weight of 633.62 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319013
Molecular FormulaC31H32F5N5O4
Molecular Weight633.62 g/mol
Exact Mass633.24
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(N4C[C@@H](C)N(C)[C@@H](C)C4)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C31H32F5N5O4/c1-16-13-40(14-17(2)39(16)3)25-10-9-22(32)28(37-25)41-15-21(26-23(33)11-20(44-4)12-24(26)34)27(30(41)43)38-29(42)18-5-7-19(8-6-18)45-31(35)36/h5-12,16-17,21,27,31H,13-15H2,1-4H3,(H,38,42)/t16-,17+,21-,27-/m0/s1
InChIKeyCWUQFKDAXDLIOR-BGJMQDAQSA-N
XLogP4.57
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.62
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide with MolForge

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Related Compounds

(5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46199785
(5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46199786
US20230303513, Example 96
CID 169075822
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
US20230348426, Example 40
CID 169319496
4-ethoxy-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 4793449
N-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperidin-4-yl]-4-methoxybenzamide
CID 145960584
(5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46199787

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319013) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-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-[(3S,5R)-3,4,5-trimethylpiperazin-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3nc(N4C[C@@H](C)N(C)[C@@H](C)C4)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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is CWUQFKDAXDLIOR-BGJMQDAQSA-N. The full InChI is InChI=1S/C31H32F5N5O4/c1-16-13-40(14-17(2)39(16)3)25-10-9-22(32)28(37-25)41-15-21(26-23(33)11-20(44-4)12-24(26)34)27(30(41)43)38-29(42)18-5-7-19(8-6-18)45-31(35)36/h5-12,16-17,21,27,31H,13-15H2,1-4H3,(H,38,42)/t16-,17+,21-,27-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 633.62 g/mol, XLogP of 4.57, 8 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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).