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

C24H27ClF4N4O3 — CID 118561263

IUPACethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)C1
InChIInChI=1S/C24H27ClF4N4O3/c1-2-36-23(35)16-4-3-8-31(11-16)14-21(34)32-9-7-18-20(13-32)33(30-22(18)24(27,28)29)12-15-5-6-17(25)10-19(15)26/h5-6,10,16H,2-4,7-9,11-14H2,1H3
InChIKeyUYUJTUOVNOZULL-UHFFFAOYSA-N
MW530.95 g/mol
LogP3.90
Rot. Bonds6

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

ethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 118561263) has the molecular formula C24H27ClF4N4O3 and a molecular weight of 530.95 g/mol. Its IUPAC name is ethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID118561263
Molecular FormulaC24H27ClF4N4O3
Molecular Weight530.95 g/mol
Exact Mass530.17
IUPAC Nameethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)C1
InChIInChI=1S/C24H27ClF4N4O3/c1-2-36-23(35)16-4-3-8-31(11-16)14-21(34)32-9-7-18-20(13-32)33(30-22(18)24(27,28)29)12-15-5-6-17(25)10-19(15)26/h5-6,10,16H,2-4,7-9,11-14H2,1H3
InChIKeyUYUJTUOVNOZULL-UHFFFAOYSA-N
XLogP3.90
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.95
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate (CID 118561263) is ethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)C1.
What is the InChIKey of ethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is UYUJTUOVNOZULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF4N4O3/c1-2-36-23(35)16-4-3-8-31(11-16)14-21(34)32-9-7-18-20(13-32)33(30-22(18)24(27,28)29)12-15-5-6-17(25)10-19(15)26/h5-6,10,16H,2-4,7-9,11-14H2,1H3.
What are the key properties of ethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate?
ethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 530.95 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 118561263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).