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

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

7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(1-fluoroethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 159055208) has the molecular formula C28H34Cl2FN3O5S and a molecular weight of 614.57 g/mol. Its IUPAC name is 7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(1-fluoroethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name	7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(1-fluoroethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
PubChem CID	159055208
Molecular Formula	C28H34Cl2FN3O5S
Molecular Weight	614.57 g/mol
Exact Mass	613.16
IUPAC Name	7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(1-fluoroethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILES	CSc1cc(Cl)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(OC(C)F)C3)CC1)O2
InChI	InChI=1S/C28H34Cl2FN3O5S/c1-14-19(26(35)32-11-20-22(40-4)10-23(30)33-27(20)36)9-21(29)25-24(14)38-28(3,39-25)16-5-7-17(8-6-16)34-12-18(13-34)37-15(2)31/h9-10,15-18H,5-8,11-13H2,1-4H3,(H,32,35)(H,33,36)
InChIKey	BLLTVXBNARIHEU-UHFFFAOYSA-N
XLogP	5.70
TPSA	92.89 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(1-fluoroethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(1-fluoroethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (CID 159055208) is 7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(1-fluoroethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(1-fluoroethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(1-fluoroethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is CSc1cc(Cl)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(OC(C)F)C3)CC1)O2.

What is the InChIKey of 7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(1-fluoroethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is BLLTVXBNARIHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O5S/c1-14-19(26(35)32-11-20-22(40-4)10-23(30)33-27(20)36)9-21(29)25-24(14)38-28(3,39-25)16-5-7-17(8-6-16)34-12-18(13-34)37-15(2)31/h9-10,15-18H,5-8,11-13H2,1-4H3,(H,32,35)(H,33,36).

What are the key properties of 7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(1-fluoroethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?

7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(1-fluoroethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 614.57 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[3-(1-fluoroethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 159055208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).