2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide

C34H42FN5O5S — CID 170007635

IUPAC2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCOCC3)nc2)c2c(c1C)OC(C)(C1CCN(CCF)CC1)O2
InChIInChI=1S/C34H42FN5O5S/c1-21-17-28(46-4)27(33(42)38-21)20-37-32(41)25-18-26(23-5-6-29(36-19-23)40-13-15-43-16-14-40)31-30(22(25)2)44-34(3,45-31)24-7-10-39(11-8-24)12-9-35/h5-6,17-19,24H,7-16,20H2,1-4H3,(H,37,41)(H,38,42)
InChIKeyZSNDVQYSRVAAPG-UHFFFAOYSA-N
MW651.81 g/mol
LogP4.71
Rot. Bonds9

About 2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide

2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 170007635) has the molecular formula C34H42FN5O5S and a molecular weight of 651.81 g/mol. Its IUPAC name is 2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide
PubChem CID170007635
Molecular FormulaC34H42FN5O5S
Molecular Weight651.81 g/mol
Exact Mass651.29
IUPAC Name2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCOCC3)nc2)c2c(c1C)OC(C)(C1CCN(CCF)CC1)O2
InChIInChI=1S/C34H42FN5O5S/c1-21-17-28(46-4)27(33(42)38-21)20-37-32(41)25-18-26(23-5-6-29(36-19-23)40-13-15-43-16-14-40)31-30(22(25)2)44-34(3,45-31)24-7-10-39(11-8-24)12-9-35/h5-6,17-19,24H,7-16,20H2,1-4H3,(H,37,41)(H,38,42)
InChIKeyZSNDVQYSRVAAPG-UHFFFAOYSA-N
XLogP4.71
TPSA109.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.81
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 168986168
2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-thiomorpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 168986192
2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 172549515
2-[4-(dimethylamino)cyclohexyl]-7-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 168986038
tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate
CID 169220590
7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2-(1-ethylpiperidin-4-yl)-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 168986178
7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 168986170
(2R)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 168986063
(2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 168986153
7-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 170006892
2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 168986045
7-(1,3-benzodioxol-5-yl)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 168986132

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide (CID 170007635) is 2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCOCC3)nc2)c2c(c1C)OC(C)(C1CCN(CCF)CC1)O2.
What is the InChIKey of 2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZSNDVQYSRVAAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O5S/c1-21-17-28(46-4)27(33(42)38-21)20-37-32(41)25-18-26(23-5-6-29(36-19-23)40-13-15-43-16-14-40)31-30(22(25)2)44-34(3,45-31)24-7-10-39(11-8-24)12-9-35/h5-6,17-19,24H,7-16,20H2,1-4H3,(H,37,41)(H,38,42).
What are the key properties of 2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide?
2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 651.81 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoroethyl)piperidin-4-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 170007635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).