(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

C29H34ClF2N3O5S — CID 166743770

IUPAC(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
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@](C)(C1CCC(NC(=O)C3CC(F)(F)C3)CC1)O2
InChIInChI=1S/C29H34ClF2N3O5S/c1-14-9-22(41-4)20(27(38)34-14)13-33-26(37)19-10-21(30)24-23(15(19)2)39-28(3,40-24)17-5-7-18(8-6-17)35-25(36)16-11-29(31,32)12-16/h9-10,16-18H,5-8,11-13H2,1-4H3,(H,33,37)(H,34,38)(H,35,36)/t17?,18?,28-/m1/s1
InChIKeyUIEWFELNVUIXER-WOLMIXIISA-N
MW610.12 g/mol
LogP5.50
Rot. Bonds7

About (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

(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 (PubChem CID 166743770) has the molecular formula C29H34ClF2N3O5S and a molecular weight of 610.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166743770
Molecular FormulaC29H34ClF2N3O5S
Molecular Weight610.12 g/mol
Exact Mass609.19
IUPAC Name(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
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@](C)(C1CCC(NC(=O)C3CC(F)(F)C3)CC1)O2
InChIInChI=1S/C29H34ClF2N3O5S/c1-14-9-22(41-4)20(27(38)34-14)13-33-26(37)19-10-21(30)24-23(15(19)2)39-28(3,40-24)17-5-7-18(8-6-17)35-25(36)16-11-29(31,32)12-16/h9-10,16-18H,5-8,11-13H2,1-4H3,(H,33,37)(H,34,38)(H,35,36)/t17?,18?,28-/m1/s1
InChIKeyUIEWFELNVUIXER-WOLMIXIISA-N
XLogP5.50
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.12
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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-[4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 170422124
(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-(cyclopropylmethoxy)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 166743924
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
(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
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-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 166743754
7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(1,3-thiazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 170420863
7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 166743836
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@](C)(C1CCC(NC(=O)C3CC(F)(F)C3)CC1)O2.
What is the InChIKey of (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?
The InChIKey is UIEWFELNVUIXER-WOLMIXIISA-N. The full InChI is InChI=1S/C29H34ClF2N3O5S/c1-14-9-22(41-4)20(27(38)34-14)13-33-26(37)19-10-21(30)24-23(15(19)2)39-28(3,40-24)17-5-7-18(8-6-17)35-25(36)16-11-29(31,32)12-16/h9-10,16-18H,5-8,11-13H2,1-4H3,(H,33,37)(H,34,38)(H,35,36)/t17?,18?,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 610.12 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166743770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).