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

C34H36ClF2N3O3 — CID 11250463

IUPAC8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide
SMILESCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C3(CC3)CNC2)C2CC2)c1C
InChIInChI=1S/C34H36ClF2N3O3/c1-21-24(13-16-39-32(21)42-2)19-40(25-9-10-25)33(41)26-18-38-20-34(14-15-34)29(26)23-7-5-22(6-8-23)4-3-17-43-31-28(37)12-11-27(36)30(31)35/h5-8,11-13,16,25,38H,3-4,9-10,14-15,17-20H2,1-2H3
InChIKeyUKOXQXYMTIKTOH-UHFFFAOYSA-N
MW608.13 g/mol
LogP6.67
Rot. Bonds11

About 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-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-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide (PubChem CID 11250463) has the molecular formula C34H36ClF2N3O3 and a molecular weight of 608.13 g/mol. Its IUPAC name is 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-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-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide
PubChem CID11250463
Molecular FormulaC34H36ClF2N3O3
Molecular Weight608.13 g/mol
Exact Mass607.24
IUPAC Name8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide
SMILESCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C3(CC3)CNC2)C2CC2)c1C
InChIInChI=1S/C34H36ClF2N3O3/c1-21-24(13-16-39-32(21)42-2)19-40(25-9-10-25)33(41)26-18-38-20-34(14-15-34)29(26)23-7-5-22(6-8-23)4-3-17-43-31-28(37)12-11-27(36)30(31)35/h5-8,11-13,16,25,38H,3-4,9-10,14-15,17-20H2,1-2H3
InChIKeyUKOXQXYMTIKTOH-UHFFFAOYSA-N
XLogP6.67
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.13
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-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-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide (CID 11250463) is 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-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-N-[(2-methoxy-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-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide is COc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C3(CC3)CNC2)C2CC2)c1C.
What is the InChIKey of 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide?
The InChIKey is UKOXQXYMTIKTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClF2N3O3/c1-21-24(13-16-39-32(21)42-2)19-40(25-9-10-25)33(41)26-18-38-20-34(14-15-34)29(26)23-7-5-22(6-8-23)4-3-17-43-31-28(37)12-11-27(36)30(31)35/h5-8,11-13,16,25,38H,3-4,9-10,14-15,17-20H2,1-2H3.
What are the key properties of 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-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-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide has a molecular weight of 608.13 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2-methoxy-3-methyl-4-pyridinyl)methyl]-5-azaspiro[2.5]oct-7-ene-7-carboxamide is sourced from PubChem (CID 11250463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).