7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

C27H32ClF2N3O4S — CID 170519774

IUPAC7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILES[2H]C([2H])(NC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(C[C@@H]3CC3(F)F)CC1)O2)c1c(SC)cc(C)[nH]c1=O
InChIInChI=1S/C27H32ClF2N3O4S/c1-14-9-21(38-4)19(25(35)32-14)12-31-24(34)18-10-20(28)23-22(15(18)2)36-26(3,37-23)16-5-7-33(8-6-16)13-17-11-27(17,29)30/h9-10,16-17H,5-8,11-13H2,1-4H3,(H,31,34)(H,32,35)/t17-,26?/m0/s1/i12D2
InChIKeyIQUOHDNBDSHVFY-FETOGAIESA-N
MW570.10 g/mol
LogP5.15
Rot. Bonds7

About 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 170519774) has the molecular formula C27H32ClF2N3O4S and a molecular weight of 570.10 g/mol. Its IUPAC name is 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
PubChem CID170519774
Molecular FormulaC27H32ClF2N3O4S
Molecular Weight570.10 g/mol
Exact Mass569.19
IUPAC Name7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILES[2H]C([2H])(NC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(C[C@@H]3CC3(F)F)CC1)O2)c1c(SC)cc(C)[nH]c1=O
InChIInChI=1S/C27H32ClF2N3O4S/c1-14-9-21(38-4)19(25(35)32-14)12-31-24(34)18-10-20(28)23-22(15(18)2)36-26(3,37-23)16-5-7-33(8-6-16)13-17-11-27(17,29)30/h9-10,16-17H,5-8,11-13H2,1-4H3,(H,31,34)(H,32,35)/t17-,26?/m0/s1/i12D2
InChIKeyIQUOHDNBDSHVFY-FETOGAIESA-N
XLogP5.15
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.10
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-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

Related Compounds

7-chloro-2-[1-(cyclobutylmethyl)piperidin-4-yl]-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
CID 156852123
7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(4-oxocyclohexyl)-1,3-benzodioxole-5-carboxamide
CID 156852178
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 146200909
(2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 166743754
(2R)-7-chloro-2-[4-[(3,3-difluorocyclobutanecarbonyl)amino]cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 166743770
(2R)-7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;bis((2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide)
CID 161097150
7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(oxetan-3-ylcarbamoyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 166744081
7-chloro-2-[4-(cyclopropylmethoxy)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 166743924
(2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 170422124
7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(1-methylpyrazol-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 166743892
2-[4-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)amino]cyclohexyl]-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 166743879
(2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-pyridin-2-ylcyclohexyl)-1,3-benzodioxole-5-carboxamide
CID 170420693

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (CID 170519774) is 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is [2H]C([2H])(NC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(C[C@@H]3CC3(F)F)CC1)O2)c1c(SC)cc(C)[nH]c1=O.
What is the InChIKey of 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is IQUOHDNBDSHVFY-FETOGAIESA-N. The full InChI is InChI=1S/C27H32ClF2N3O4S/c1-14-9-21(38-4)19(25(35)32-14)12-31-24(34)18-10-20(28)23-22(15(18)2)36-26(3,37-23)16-5-7-33(8-6-16)13-17-11-27(17,29)30/h9-10,16-17H,5-8,11-13H2,1-4H3,(H,31,34)(H,32,35)/t17-,26?/m0/s1/i12D2.
What are the key properties of 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 570.10 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[dideuterio-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[(1S)-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 170519774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).