ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate

C23H26F4N4O3 — CID 118570174

IUPACethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(NCC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C23H26F4N4O3/c1-2-34-22(33)15-9-17(10-15)28-11-20(32)30-8-7-18-19(13-30)31(29-21(18)23(25,26)27)12-14-3-5-16(24)6-4-14/h3-6,15,17,28H,2,7-13H2,1H3
InChIKeyTYPAIKIOZNUBDU-UHFFFAOYSA-N
MW482.48 g/mol
LogP2.91
Rot. Bonds7

About ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate

ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate (PubChem CID 118570174) has the molecular formula C23H26F4N4O3 and a molecular weight of 482.48 g/mol. Its IUPAC name is ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate
PubChem CID118570174
Molecular FormulaC23H26F4N4O3
Molecular Weight482.48 g/mol
Exact Mass482.19
IUPAC Nameethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(NCC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C23H26F4N4O3/c1-2-34-22(33)15-9-17(10-15)28-11-20(32)30-8-7-18-19(13-30)31(29-21(18)23(25,26)27)12-14-3-5-16(24)6-4-14/h3-6,15,17,28H,2,7-13H2,1H3
InChIKeyTYPAIKIOZNUBDU-UHFFFAOYSA-N
XLogP2.91
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate (CID 118570174) is ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate is CCOC(=O)C1CC(NCC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1.
What is the InChIKey of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate?
The InChIKey is TYPAIKIOZNUBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O3/c1-2-34-22(33)15-9-17(10-15)28-11-20(32)30-8-7-18-19(13-30)31(29-21(18)23(25,26)27)12-14-3-5-16(24)6-4-14/h3-6,15,17,28H,2,7-13H2,1H3.
What are the key properties of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate?
ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate has a molecular weight of 482.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 118570174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).