3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid

C36H38ClF2N3O5 — CID 11319832

IUPAC3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3)C2CC2)ccnc1OCCC(=O)O
InChIInChI=1S/C36H38ClF2N3O5/c1-21-24(14-16-40-35(21)47-18-15-31(43)44)20-42(26-9-10-26)36(45)32-27(19-25-8-13-30(32)41-25)23-6-4-22(5-7-23)3-2-17-46-34-29(39)12-11-28(38)33(34)37/h4-7,11-12,14,16,25-26,30,41H,2-3,8-10,13,15,17-20H2,1H3,(H,43,44)
InChIKeyWSGFXBVNZOPYRB-UHFFFAOYSA-N
MW666.17 g/mol
LogP6.66
Rot. Bonds14

About 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid

3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid (PubChem CID 11319832) has the molecular formula C36H38ClF2N3O5 and a molecular weight of 666.17 g/mol. Its IUPAC name is 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid
PubChem CID11319832
Molecular FormulaC36H38ClF2N3O5
Molecular Weight666.17 g/mol
Exact Mass665.25
IUPAC Name3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3)C2CC2)ccnc1OCCC(=O)O
InChIInChI=1S/C36H38ClF2N3O5/c1-21-24(14-16-40-35(21)47-18-15-31(43)44)20-42(26-9-10-26)36(45)32-27(19-25-8-13-30(32)41-25)23-6-4-22(5-7-23)3-2-17-46-34-29(39)12-11-28(38)33(34)37/h4-7,11-12,14,16,25-26,30,41H,2-3,8-10,13,15,17-20H2,1H3,(H,43,44)
InChIKeyWSGFXBVNZOPYRB-UHFFFAOYSA-N
XLogP6.66
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.17
LogP ≤ 56.66
H-Bond Donors ≤ 52
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 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid (CID 11319832) is 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid is Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3)C2CC2)ccnc1OCCC(=O)O.
What is the InChIKey of 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid?
The InChIKey is WSGFXBVNZOPYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClF2N3O5/c1-21-24(14-16-40-35(21)47-18-15-31(43)44)20-42(26-9-10-26)36(45)32-27(19-25-8-13-30(32)41-25)23-6-4-22(5-7-23)3-2-17-46-34-29(39)12-11-28(38)33(34)37/h4-7,11-12,14,16,25-26,30,41H,2-3,8-10,13,15,17-20H2,1H3,(H,43,44).
What are the key properties of 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid?
3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid has a molecular weight of 666.17 g/mol, XLogP of 6.66, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 11319832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).