7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide

C42H54F3N5O6S — CID 176668577

IUPAC7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CC(C)O[C@@H](C)C3)nc2)c2c(c1C)OC(C)(C1CCC(N3CC(OCCCC(F)(F)F)C3)CC1)O2
InChIInChI=1S/C42H54F3N5O6S/c1-24-16-35(57-6)34(40(52)48-24)19-47-39(51)32-17-33(28-8-13-36(46-18-28)50-20-25(2)54-26(3)21-50)38-37(27(32)4)55-41(5,56-38)29-9-11-30(12-10-29)49-22-31(23-49)53-15-7-14-42(43,44)45/h8,13,16-18,25-26,29-31H,7,9-12,14-15,19-23H2,1-6H3,(H,47,51)(H,48,52)/t25-,26?,29?,30?,41?/m0/s1
InChIKeyOVUKBWYDSOWFLR-XQXWRGQHSA-N
MW813.98 g/mol
LogP7.41
Rot. Bonds12

About 7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide

7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 176668577) has the molecular formula C42H54F3N5O6S and a molecular weight of 813.98 g/mol. Its IUPAC name is 7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide
PubChem CID176668577
Molecular FormulaC42H54F3N5O6S
Molecular Weight813.98 g/mol
Exact Mass813.37
IUPAC Name7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CC(C)O[C@@H](C)C3)nc2)c2c(c1C)OC(C)(C1CCC(N3CC(OCCCC(F)(F)F)C3)CC1)O2
InChIInChI=1S/C42H54F3N5O6S/c1-24-16-35(57-6)34(40(52)48-24)19-47-39(51)32-17-33(28-8-13-36(46-18-28)50-20-25(2)54-26(3)21-50)38-37(27(32)4)55-41(5,56-38)29-9-11-30(12-10-29)49-22-31(23-49)53-15-7-14-42(43,44)45/h8,13,16-18,25-26,29-31H,7,9-12,14-15,19-23H2,1-6H3,(H,47,51)(H,48,52)/t25-,26?,29?,30?,41?/m0/s1
InChIKeyOVUKBWYDSOWFLR-XQXWRGQHSA-N
XLogP7.41
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.98
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide 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 7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide (CID 176668577) is 7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CC(C)O[C@@H](C)C3)nc2)c2c(c1C)OC(C)(C1CCC(N3CC(OCCCC(F)(F)F)C3)CC1)O2.
What is the InChIKey of 7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OVUKBWYDSOWFLR-XQXWRGQHSA-N. The full InChI is InChI=1S/C42H54F3N5O6S/c1-24-16-35(57-6)34(40(52)48-24)19-47-39(51)32-17-33(28-8-13-36(46-18-28)50-20-25(2)54-26(3)21-50)38-37(27(32)4)55-41(5,56-38)29-9-11-30(12-10-29)49-22-31(23-49)53-15-7-14-42(43,44)45/h8,13,16-18,25-26,29-31H,7,9-12,14-15,19-23H2,1-6H3,(H,47,51)(H,48,52)/t25-,26?,29?,30?,41?/m0/s1.
What are the key properties of 7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide?
7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 813.98 g/mol, XLogP of 7.41, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(4,4,4-trifluorobutoxy)azetidin-1-yl]cyclohexyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 176668577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).