2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

C39H40Cl2F2N6O4 — CID 170696224

IUPAC2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CN5CC6(CNC(=O)C6)C5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C39H40Cl2F2N6O4/c1-23(50)49-14-11-27(12-15-49)45-18-25-8-9-31(47-37(25)52-2)30-5-3-4-28(34(30)40)29-10-13-44-36(35(29)41)24-6-7-26(32(16-24)53-38(42)43)19-48-21-39(22-48)17-33(51)46-20-39/h3-10,13,16,27,38,45H,11-12,14-15,17-22H2,1-2H3,(H,46,51)
InChIKeyVVGMZUNNGVNFFJ-UHFFFAOYSA-N
MW765.69 g/mol
LogP6.82
Rot. Bonds11

About 2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 170696224) has the molecular formula C39H40Cl2F2N6O4 and a molecular weight of 765.69 g/mol. Its IUPAC name is 2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
PubChem CID170696224
Molecular FormulaC39H40Cl2F2N6O4
Molecular Weight765.69 g/mol
Exact Mass764.25
IUPAC Name2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CN5CC6(CNC(=O)C6)C5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C39H40Cl2F2N6O4/c1-23(50)49-14-11-27(12-15-49)45-18-25-8-9-31(47-37(25)52-2)30-5-3-4-28(34(30)40)29-10-13-44-36(35(29)41)24-6-7-26(32(16-24)53-38(42)43)19-48-21-39(22-48)17-33(51)46-20-39/h3-10,13,16,27,38,45H,11-12,14-15,17-22H2,1-2H3,(H,46,51)
InChIKeyVVGMZUNNGVNFFJ-UHFFFAOYSA-N
XLogP6.82
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.69
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one 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 2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 170696224) is 2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3ccnc(-c4ccc(CN5CC6(CNC(=O)C6)C5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.
What is the InChIKey of 2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is VVGMZUNNGVNFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2F2N6O4/c1-23(50)49-14-11-27(12-15-49)45-18-25-8-9-31(47-37(25)52-2)30-5-3-4-28(34(30)40)29-10-13-44-36(35(29)41)24-6-7-26(32(16-24)53-38(42)43)19-48-21-39(22-48)17-33(51)46-20-39/h3-10,13,16,27,38,45H,11-12,14-15,17-22H2,1-2H3,(H,46,51).
What are the key properties of 2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?
2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 765.69 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 170696224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).