4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C21H22Cl2F4N4O3 — CID 118561204

IUPAC4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CN1
InChIInChI=1S/C21H21ClF4N4O3.ClH/c22-13-2-1-12(15(23)7-13)9-30-17-10-29(4-3-14(17)19(28-30)21(24,25)26)18(31)6-11-5-16(20(32)33)27-8-11;/h1-2,7,11,16,27H,3-6,8-10H2,(H,32,33);1H
InChIKeyYUWBOWLOPUXZSL-UHFFFAOYSA-N
MW525.33 g/mol
LogP3.50
Rot. Bonds5

About 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 118561204) has the molecular formula C21H22Cl2F4N4O3 and a molecular weight of 525.33 g/mol. Its IUPAC name is 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID118561204
Molecular FormulaC21H22Cl2F4N4O3
Molecular Weight525.33 g/mol
Exact Mass524.10
IUPAC Name4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CN1
InChIInChI=1S/C21H21ClF4N4O3.ClH/c22-13-2-1-12(15(23)7-13)9-30-17-10-29(4-3-14(17)19(28-30)21(24,25)26)18(31)6-11-5-16(20(32)33)27-8-11;/h1-2,7,11,16,27H,3-6,8-10H2,(H,32,33);1H
InChIKeyYUWBOWLOPUXZSL-UHFFFAOYSA-N
XLogP3.50
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.33
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 118561204) is 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CN1.
What is the InChIKey of 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is YUWBOWLOPUXZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N4O3.ClH/c22-13-2-1-12(15(23)7-13)9-30-17-10-29(4-3-14(17)19(28-30)21(24,25)26)18(31)6-11-5-16(20(32)33)27-8-11;/h1-2,7,11,16,27H,3-6,8-10H2,(H,32,33);1H.
What are the key properties of 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 525.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 118561204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).