ethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate

C29H28F4N4O3 — CID 67958589

IUPACethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate
SMILESCCOC(=O)c1ccc(C2(NC(=O)c3cc(C(F)(F)F)cnc3N3CC(Nc4ccc(F)cc4C)C3)CC2)cc1
InChIInChI=1S/C29H28F4N4O3/c1-3-40-27(39)18-4-6-19(7-5-18)28(10-11-28)36-26(38)23-13-20(29(31,32)33)14-34-25(23)37-15-22(16-37)35-24-9-8-21(30)12-17(24)2/h4-9,12-14,22,35H,3,10-11,15-16H2,1-2H3,(H,36,38)
InChIKeyLBDVXBROGJNXBJ-UHFFFAOYSA-N
MW556.56 g/mol
LogP5.44
Rot. Bonds8

About ethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate

ethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 67958589) has the molecular formula C29H28F4N4O3 and a molecular weight of 556.56 g/mol. Its IUPAC name is ethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate
PubChem CID67958589
Molecular FormulaC29H28F4N4O3
Molecular Weight556.56 g/mol
Exact Mass556.21
IUPAC Nameethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate
SMILESCCOC(=O)c1ccc(C2(NC(=O)c3cc(C(F)(F)F)cnc3N3CC(Nc4ccc(F)cc4C)C3)CC2)cc1
InChIInChI=1S/C29H28F4N4O3/c1-3-40-27(39)18-4-6-19(7-5-18)28(10-11-28)36-26(38)23-13-20(29(31,32)33)14-34-25(23)37-15-22(16-37)35-24-9-8-21(30)12-17(24)2/h4-9,12-14,22,35H,3,10-11,15-16H2,1-2H3,(H,36,38)
InChIKeyLBDVXBROGJNXBJ-UHFFFAOYSA-N
XLogP5.44
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate?
The IUPAC name of ethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate (CID 67958589) is ethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate.
What is the SMILES notation for ethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate?
The canonical SMILES for ethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate is CCOC(=O)c1ccc(C2(NC(=O)c3cc(C(F)(F)F)cnc3N3CC(Nc4ccc(F)cc4C)C3)CC2)cc1.
What is the InChIKey of ethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate?
The InChIKey is LBDVXBROGJNXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O3/c1-3-40-27(39)18-4-6-19(7-5-18)28(10-11-28)36-26(38)23-13-20(29(31,32)33)14-34-25(23)37-15-22(16-37)35-24-9-8-21(30)12-17(24)2/h4-9,12-14,22,35H,3,10-11,15-16H2,1-2H3,(H,36,38).
What are the key properties of ethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate?
ethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 556.56 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[[2-[3-(4-fluoro-2-methylanilino)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 67958589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).