ethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate

C28H26F3N7O3 — CID 46213936

IUPACethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3ccc(NC(=O)c4cn(-c5ccccn5)nc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C28H26F3N7O3/c1-2-41-27(40)19-6-9-21(10-7-19)36-13-15-37(16-14-36)23-11-8-20(17-33-23)34-26(39)22-18-38(24-5-3-4-12-32-24)35-25(22)28(29,30)31/h3-12,17-18H,2,13-16H2,1H3,(H,34,39)
InChIKeyFCNWTYAGSIIHRL-UHFFFAOYSA-N
MW565.56 g/mol
LogP4.44
Rot. Bonds7

About ethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate

ethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate (PubChem CID 46213936) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is ethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate
PubChem CID46213936
Molecular FormulaC28H26F3N7O3
Molecular Weight565.56 g/mol
Exact Mass565.20
IUPAC Nameethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3ccc(NC(=O)c4cn(-c5ccccn5)nc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C28H26F3N7O3/c1-2-41-27(40)19-6-9-21(10-7-19)36-13-15-37(16-14-36)23-11-8-20(17-33-23)34-26(39)22-18-38(24-5-3-4-12-32-24)35-25(22)28(29,30)31/h3-12,17-18H,2,13-16H2,1H3,(H,34,39)
InChIKeyFCNWTYAGSIIHRL-UHFFFAOYSA-N
XLogP4.44
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate (CID 46213936) is ethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(c3ccc(NC(=O)c4cn(-c5ccccn5)nc4C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate?
The InChIKey is FCNWTYAGSIIHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-2-41-27(40)19-6-9-21(10-7-19)36-13-15-37(16-14-36)23-11-8-20(17-33-23)34-26(39)22-18-38(24-5-3-4-12-32-24)35-25(22)28(29,30)31/h3-12,17-18H,2,13-16H2,1H3,(H,34,39).
What are the key properties of ethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate has a molecular weight of 565.56 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 46213936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).