methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate

C32H31F4N3O5 — CID 164521178

IUPACmethyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate
SMILESCOC(=O)CC1(c2cc(F)c(CC(=O)Nc3ccnc(C(=O)NC4(C(F)(F)F)CC4)c3)cc2OCc2ccccc2)CCC1
InChIInChI=1S/C32H31F4N3O5/c1-43-28(41)18-30(9-5-10-30)23-17-24(33)21(14-26(23)44-19-20-6-3-2-4-7-20)15-27(40)38-22-8-13-37-25(16-22)29(42)39-31(11-12-31)32(34,35)36/h2-4,6-8,13-14,16-17H,5,9-12,15,18-19H2,1H3,(H,39,42)(H,37,38,40)
InChIKeyPJWVYBGRUVJXIY-UHFFFAOYSA-N
MW613.61 g/mol
LogP5.79
Rot. Bonds11

About methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate

methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate (PubChem CID 164521178) has the molecular formula C32H31F4N3O5 and a molecular weight of 613.61 g/mol. Its IUPAC name is methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate
PubChem CID164521178
Molecular FormulaC32H31F4N3O5
Molecular Weight613.61 g/mol
Exact Mass613.22
IUPAC Namemethyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate
SMILESCOC(=O)CC1(c2cc(F)c(CC(=O)Nc3ccnc(C(=O)NC4(C(F)(F)F)CC4)c3)cc2OCc2ccccc2)CCC1
InChIInChI=1S/C32H31F4N3O5/c1-43-28(41)18-30(9-5-10-30)23-17-24(33)21(14-26(23)44-19-20-6-3-2-4-7-20)15-27(40)38-22-8-13-37-25(16-22)29(42)39-31(11-12-31)32(34,35)36/h2-4,6-8,13-14,16-17H,5,9-12,15,18-19H2,1H3,(H,39,42)(H,37,38,40)
InChIKeyPJWVYBGRUVJXIY-UHFFFAOYSA-N
XLogP5.79
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.61
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate with MolForge

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Related Compounds

4-[[2-(6-fluoro-4,4-dimethyl-2-oxo-3H-chromen-7-yl)acetyl]amino]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide
CID 155588658
4-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluoro-5-phenylmethoxyphenyl]-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide
CID 167580197
2-[2-fluoro-5-phenylmethoxy-4-[2-(trifluoromethyl)oxetan-2-yl]phenyl]acetic acid
CID 155588671
N-tert-butyl-4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]pyridine-2-carboxamide
CID 139348177
4-[[2-(2-chlorophenyl)acetyl]amino]-N-(1-ethylcyclopropyl)pyridine-2-carboxamide
CID 170050610
4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide
CID 167681379
methyl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate
CID 139348053
4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]pyridine-2-carboxylic acid
CID 155588632
4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide
CID 139347861
N-tert-butyl-4-[[2-(4-hydroxyphenyl)acetyl]amino]pyridine-2-carboxamide
CID 175058901
N-(4-cyanooxan-4-yl)-4-[[2-[2-fluoro-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]acetyl]amino]pyridine-2-carboxamide
CID 155588575
4-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-N-cyclohexylpyridine-2-carboxamide
CID 139347906

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate?
The IUPAC name of methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate (CID 164521178) is methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate?
The canonical SMILES for methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate is COC(=O)CC1(c2cc(F)c(CC(=O)Nc3ccnc(C(=O)NC4(C(F)(F)F)CC4)c3)cc2OCc2ccccc2)CCC1.
What is the InChIKey of methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate?
The InChIKey is PJWVYBGRUVJXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N3O5/c1-43-28(41)18-30(9-5-10-30)23-17-24(33)21(14-26(23)44-19-20-6-3-2-4-7-20)15-27(40)38-22-8-13-37-25(16-22)29(42)39-31(11-12-31)32(34,35)36/h2-4,6-8,13-14,16-17H,5,9-12,15,18-19H2,1H3,(H,39,42)(H,37,38,40).
What are the key properties of methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate?
methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate has a molecular weight of 613.61 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate is sourced from PubChem (CID 164521178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).