8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide

C36H40ClF2N3O4 — CID 11193089

IUPAC8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide
SMILESCc1c(C(NC(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C3(CC3)CNC2)C2CC2)ccnc1OCC(C)O
InChIInChI=1S/C36H40ClF2N3O4/c1-21(43)19-46-35-22(2)26(13-16-41-35)32(25-9-10-25)42-34(44)27-18-40-20-36(14-15-36)30(27)24-7-5-23(6-8-24)4-3-17-45-33-29(39)12-11-28(38)31(33)37/h5-8,11-13,16,21,25,32,40,43H,3-4,9-10,14-15,17-20H2,1-2H3,(H,42,44)
InChIKeyIOUJZGHWSJPVGY-UHFFFAOYSA-N
MW652.18 g/mol
LogP6.50
Rot. Bonds13

About 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide

8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide (PubChem CID 11193089) has the molecular formula C36H40ClF2N3O4 and a molecular weight of 652.18 g/mol. Its IUPAC name is 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide.

Molecular Properties

Compound Name8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide
PubChem CID11193089
Molecular FormulaC36H40ClF2N3O4
Molecular Weight652.18 g/mol
Exact Mass651.27
IUPAC Name8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide
SMILESCc1c(C(NC(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C3(CC3)CNC2)C2CC2)ccnc1OCC(C)O
InChIInChI=1S/C36H40ClF2N3O4/c1-21(43)19-46-35-22(2)26(13-16-41-35)32(25-9-10-25)42-34(44)27-18-40-20-36(14-15-36)30(27)24-7-5-23(6-8-24)4-3-17-45-33-29(39)12-11-28(38)31(33)37/h5-8,11-13,16,21,25,32,40,43H,3-4,9-10,14-15,17-20H2,1-2H3,(H,42,44)
InChIKeyIOUJZGHWSJPVGY-UHFFFAOYSA-N
XLogP6.50
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.18
LogP ≤ 56.50
H-Bond Donors ≤ 53
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 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide?
The IUPAC name of 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide (CID 11193089) is 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide.
What is the SMILES notation for 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide?
The canonical SMILES for 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide is Cc1c(C(NC(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C3(CC3)CNC2)C2CC2)ccnc1OCC(C)O.
What is the InChIKey of 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide?
The InChIKey is IOUJZGHWSJPVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF2N3O4/c1-21(43)19-46-35-22(2)26(13-16-41-35)32(25-9-10-25)42-34(44)27-18-40-20-36(14-15-36)30(27)24-7-5-23(6-8-24)4-3-17-45-33-29(39)12-11-28(38)31(33)37/h5-8,11-13,16,21,25,32,40,43H,3-4,9-10,14-15,17-20H2,1-2H3,(H,42,44).
What are the key properties of 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide?
8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide has a molecular weight of 652.18 g/mol, XLogP of 6.50, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[cyclopropyl-[2-(2-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide is sourced from PubChem (CID 11193089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).