ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate

C26H28F4N4O5 — CID 156735577

IUPACethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccnc(Cc3cc(F)cc(C(F)(F)F)c3)c2)nc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H28F4N4O5/c1-5-37-23(35)21-15-34(33-22(21)38-9-8-32-24(36)39-25(2,3)4)20-6-7-31-19(14-20)12-16-10-17(26(28,29)30)13-18(27)11-16/h6-7,10-11,13-15H,5,8-9,12H2,1-4H3,(H,32,36)
InChIKeyRGKUSSUDXBEBEO-UHFFFAOYSA-N
MW552.53 g/mol
LogP5.10
Rot. Bonds9

About ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate

ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate (PubChem CID 156735577) has the molecular formula C26H28F4N4O5 and a molecular weight of 552.53 g/mol. Its IUPAC name is ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate
PubChem CID156735577
Molecular FormulaC26H28F4N4O5
Molecular Weight552.53 g/mol
Exact Mass552.20
IUPAC Nameethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccnc(Cc3cc(F)cc(C(F)(F)F)c3)c2)nc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H28F4N4O5/c1-5-37-23(35)21-15-34(33-22(21)38-9-8-32-24(36)39-25(2,3)4)20-6-7-31-19(14-20)12-16-10-17(26(28,29)30)13-18(27)11-16/h6-7,10-11,13-15H,5,8-9,12H2,1-4H3,(H,32,36)
InChIKeyRGKUSSUDXBEBEO-UHFFFAOYSA-N
XLogP5.10
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]pyrazole-4-carboxamide
CID 156852738
ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate
CID 156852713
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405
tert-butyl N-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl]carbamate
CID 142503862
ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
CID 118048152
ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 68642230
3-amino-2-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]iminomethyl]-N-(2-hydroxyethyl)but-2-enamide
CID 156852792
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid
CID 156852733
ethyl 5-[3-bromo-5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134220317
ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 66777939
ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 141218117
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate (CID 156735577) is ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccnc(Cc3cc(F)cc(C(F)(F)F)c3)c2)nc1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate?
The InChIKey is RGKUSSUDXBEBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O5/c1-5-37-23(35)21-15-34(33-22(21)38-9-8-32-24(36)39-25(2,3)4)20-6-7-31-19(14-20)12-16-10-17(26(28,29)30)13-18(27)11-16/h6-7,10-11,13-15H,5,8-9,12H2,1-4H3,(H,32,36).
What are the key properties of ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate?
ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate has a molecular weight of 552.53 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyrazole-4-carboxylate is sourced from PubChem (CID 156735577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).