[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate

C29H30F3IN4O3 — CID 68820190

IUPAC[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate
SMILESCCN1CC(NCCc2cccnc2)(OC(C)=O)C1(CC)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C29H30F3IN4O3/c1-4-28(29(40-18(3)38,17-37(28)5-2)35-14-12-19-7-6-13-34-16-19)27(39)21-9-10-22(30)25(32)26(21)36-24-11-8-20(33)15-23(24)31/h6-11,13,15-16,35-36H,4-5,12,14,17H2,1-3H3
InChIKeyVMOKZVDVWPTJHG-UHFFFAOYSA-N
MW666.48 g/mol
LogP5.61
Rot. Bonds11

About [2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate

[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate (PubChem CID 68820190) has the molecular formula C29H30F3IN4O3 and a molecular weight of 666.48 g/mol. Its IUPAC name is [2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate.

Molecular Properties

Compound Name[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate
PubChem CID68820190
Molecular FormulaC29H30F3IN4O3
Molecular Weight666.48 g/mol
Exact Mass666.13
IUPAC Name[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate
SMILESCCN1CC(NCCc2cccnc2)(OC(C)=O)C1(CC)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C29H30F3IN4O3/c1-4-28(29(40-18(3)38,17-37(28)5-2)35-14-12-19-7-6-13-34-16-19)27(39)21-9-10-22(30)25(32)26(21)36-24-11-8-20(33)15-23(24)31/h6-11,13,15-16,35-36H,4-5,12,14,17H2,1-3H3
InChIKeyVMOKZVDVWPTJHG-UHFFFAOYSA-N
XLogP5.61
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.48
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate?
The IUPAC name of [2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate (CID 68820190) is [2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate.
What is the SMILES notation for [2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate?
The canonical SMILES for [2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate is CCN1CC(NCCc2cccnc2)(OC(C)=O)C1(CC)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of [2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate?
The InChIKey is VMOKZVDVWPTJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3IN4O3/c1-4-28(29(40-18(3)38,17-37(28)5-2)35-14-12-19-7-6-13-34-16-19)27(39)21-9-10-22(30)25(32)26(21)36-24-11-8-20(33)15-23(24)31/h6-11,13,15-16,35-36H,4-5,12,14,17H2,1-3H3.
What are the key properties of [2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate?
[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate has a molecular weight of 666.48 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-1,2-diethyl-3-(2-pyridin-3-ylethylamino)azetidin-3-yl] acetate is sourced from PubChem (CID 68820190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).