7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide

C34H36ClF2N3O4S — CID 11399600

IUPAC7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CS(=O)CC2N3)C2CC2)c1C
InChIInChI=1S/C34H36ClF2N3O4S/c1-20-23(13-14-38-33(20)43-2)17-40(25-9-10-25)34(41)30-26(16-24-18-45(42)19-29(30)39-24)22-7-5-21(6-8-22)4-3-15-44-32-28(37)12-11-27(36)31(32)35/h5-8,11-14,24-25,29,39H,3-4,9-10,15-19H2,1-2H3
InChIKeyCVPXYGYBWMXHCY-UHFFFAOYSA-N
MW656.20 g/mol
LogP5.78
Rot. Bonds11

About 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-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-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11399600) has the molecular formula C34H36ClF2N3O4S and a molecular weight of 656.20 g/mol. Its IUPAC name is 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID11399600
Molecular FormulaC34H36ClF2N3O4S
Molecular Weight656.20 g/mol
Exact Mass655.21
IUPAC Name7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CS(=O)CC2N3)C2CC2)c1C
InChIInChI=1S/C34H36ClF2N3O4S/c1-20-23(13-14-38-33(20)43-2)17-40(25-9-10-25)34(41)30-26(16-24-18-45(42)19-29(30)39-24)22-7-5-21(6-8-22)4-3-15-44-32-28(37)12-11-27(36)31(32)35/h5-8,11-14,24-25,29,39H,3-4,9-10,15-19H2,1-2H3
InChIKeyCVPXYGYBWMXHCY-UHFFFAOYSA-N
XLogP5.78
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.20
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-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-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11399600) is 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-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-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-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-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CS(=O)CC2N3)C2CC2)c1C.
What is the InChIKey of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is CVPXYGYBWMXHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClF2N3O4S/c1-20-23(13-14-38-33(20)43-2)17-40(25-9-10-25)34(41)30-26(16-24-18-45(42)19-29(30)39-24)22-7-5-21(6-8-22)4-3-15-44-32-28(37)12-11-27(36)31(32)35/h5-8,11-14,24-25,29,39H,3-4,9-10,15-19H2,1-2H3.
What are the key properties of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-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-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 656.20 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxy-3-methyl-4-pyridinyl)methyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11399600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).