7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide

C36H40ClF2N3O6S — CID 11239525

About 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide

7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11239525) has the molecular formula C36H40ClF2N3O6S and a molecular weight of 716.25 g/mol. Its IUPAC name is 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 11239525
• Molecular Formula: C36H40ClF2N3O6S
• Molecular Weight: 716.25 g/mol
• Exact Mass: 715.23
• IUPAC Name: 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CS(=O)(=O)CC2N3)C2CC2)ccnc1OCCCO
• InChI: InChI=1S/C36H40ClF2N3O6S/c1-22-25(13-14-40-35(22)48-17-3-15-43)19-42(27-9-10-27)36(44)32-28(18-26-20-49(45,46)21-31(32)41-26)24-7-5-23(6-8-24)4-2-16-47-34-30(39)12-11-29(38)33(34)37/h5-8,11-14,26-27,31,41,43H,2-4,9-10,15-21H2,1H3
• InChIKey: OGDONNMKGWHLMT-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.25
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11239525) is 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide is Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CS(=O)(=O)CC2N3)C2CC2)ccnc1OCCCO.

What is the InChIKey of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is OGDONNMKGWHLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF2N3O6S/c1-22-25(13-14-40-35(22)48-17-3-15-43)19-42(27-9-10-27)36(44)32-28(18-26-20-49(45,46)21-31(32)41-26)24-7-5-23(6-8-24)4-2-16-47-34-30(39)12-11-29(38)33(34)37/h5-8,11-14,26-27,31,41,43H,2-4,9-10,15-21H2,1H3.

What are the key properties of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide?

7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 716.25 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11239525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).