ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate

C30H31F4N5O5 — CID 118233511

IUPACethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)CNc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H31F4N5O5/c1-4-43-27(41)29(2,3)16-36-20-11-18(30(32,33)34)12-21(13-20)38-28(42)37-19-7-8-24(23(31)14-19)44-22-9-10-35-25(15-22)39-26(40)17-5-6-17/h7-15,17,36H,4-6,16H2,1-3H3,(H,35,39,40)(H2,37,38,42)
InChIKeyBYXIEOLXYBPYAI-UHFFFAOYSA-N
MW617.60 g/mol
LogP7.03
Rot. Bonds11

About ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate

ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate (PubChem CID 118233511) has the molecular formula C30H31F4N5O5 and a molecular weight of 617.60 g/mol. Its IUPAC name is ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
PubChem CID118233511
Molecular FormulaC30H31F4N5O5
Molecular Weight617.60 g/mol
Exact Mass617.23
IUPAC Nameethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)CNc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H31F4N5O5/c1-4-43-27(41)29(2,3)16-36-20-11-18(30(32,33)34)12-21(13-20)38-28(42)37-19-7-8-24(23(31)14-19)44-22-9-10-35-25(15-22)39-26(40)17-5-6-17/h7-15,17,36H,4-6,16H2,1-3H3,(H,35,39,40)(H2,37,38,42)
InChIKeyBYXIEOLXYBPYAI-UHFFFAOYSA-N
XLogP7.03
TPSA130.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.60
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate with MolForge

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Related Compounds

N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233810
N-[4-[2-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233803
N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233969
N-[4-[2-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233904
N-[4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233698
N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 153026599
N-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118234021
N-[4-[[5-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233980
N-[4-[4-[3-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 158140478
N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233816
N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 161070346
N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 123644141

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate (CID 118233511) is ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)CNc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate?
The InChIKey is BYXIEOLXYBPYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N5O5/c1-4-43-27(41)29(2,3)16-36-20-11-18(30(32,33)34)12-21(13-20)38-28(42)37-19-7-8-24(23(31)14-19)44-22-9-10-35-25(15-22)39-26(40)17-5-6-17/h7-15,17,36H,4-6,16H2,1-3H3,(H,35,39,40)(H2,37,38,42).
What are the key properties of ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate?
ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate has a molecular weight of 617.60 g/mol, XLogP of 7.03, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate is sourced from PubChem (CID 118233511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).