methyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate

C34H36F2N2O6 — CID 58505641

IUPACmethyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1c(C(=O)C(C)(C)C)c2cc(OCc3cccc(C)n3)ccn2c1C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C34H36F2N2O6/c1-20-9-8-10-22(37-20)19-43-24-15-16-38-26(17-24)27(30(40)33(2,3)4)25(18-34(5,6)31(41)42-7)28(38)29(39)21-11-13-23(14-12-21)44-32(35)36/h8-17,32H,18-19H2,1-7H3
InChIKeyAAMFHTULXLSGAG-UHFFFAOYSA-N
MW606.67 g/mol
LogP7.02
Rot. Bonds11

About methyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate

methyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate (PubChem CID 58505641) has the molecular formula C34H36F2N2O6 and a molecular weight of 606.67 g/mol. Its IUPAC name is methyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate
PubChem CID58505641
Molecular FormulaC34H36F2N2O6
Molecular Weight606.67 g/mol
Exact Mass606.25
IUPAC Namemethyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1c(C(=O)C(C)(C)C)c2cc(OCc3cccc(C)n3)ccn2c1C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C34H36F2N2O6/c1-20-9-8-10-22(37-20)19-43-24-15-16-38-26(17-24)27(30(40)33(2,3)4)25(18-34(5,6)31(41)42-7)28(38)29(39)21-11-13-23(14-12-21)44-32(35)36/h8-17,32H,18-19H2,1-7H3
InChIKeyAAMFHTULXLSGAG-UHFFFAOYSA-N
XLogP7.02
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate (CID 58505641) is methyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1c(C(=O)C(C)(C)C)c2cc(OCc3cccc(C)n3)ccn2c1C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of methyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate?
The InChIKey is AAMFHTULXLSGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N2O6/c1-20-9-8-10-22(37-20)19-43-24-15-16-38-26(17-24)27(30(40)33(2,3)4)25(18-34(5,6)31(41)42-7)28(38)29(39)21-11-13-23(14-12-21)44-32(35)36/h8-17,32H,18-19H2,1-7H3.
What are the key properties of methyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate?
methyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate has a molecular weight of 606.67 g/mol, XLogP of 7.02, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(difluoromethoxy)benzoyl]-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 58505641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).