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

C25H29ClF4N4O4 — CID 144973685

IUPAC3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid
SMILESCC(CC1COCC(C)N1CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1)C(=O)O
InChIInChI=1S/C25H29ClF4N4O4/c1-14(24(36)37)7-18-13-38-12-15(2)33(18)11-22(35)32-6-5-19-21(10-32)34(31-23(19)25(28,29)30)9-16-3-4-17(26)8-20(16)27/h3-4,8,14-15,18H,5-7,9-13H2,1-2H3,(H,36,37)
InChIKeyXZNMHGYFNJGHKH-UHFFFAOYSA-N
MW560.98 g/mol
LogP3.83
Rot. Bonds7

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

3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid (PubChem CID 144973685) has the molecular formula C25H29ClF4N4O4 and a molecular weight of 560.98 g/mol. Its IUPAC name is 3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid
PubChem CID144973685
Molecular FormulaC25H29ClF4N4O4
Molecular Weight560.98 g/mol
Exact Mass560.18
IUPAC Name3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid
SMILESCC(CC1COCC(C)N1CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1)C(=O)O
InChIInChI=1S/C25H29ClF4N4O4/c1-14(24(36)37)7-18-13-38-12-15(2)33(18)11-22(35)32-6-5-19-21(10-32)34(31-23(19)25(28,29)30)9-16-3-4-17(26)8-20(16)27/h3-4,8,14-15,18H,5-7,9-13H2,1-2H3,(H,36,37)
InChIKeyXZNMHGYFNJGHKH-UHFFFAOYSA-N
XLogP3.83
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.98
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid (CID 144973685) is 3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid is CC(CC1COCC(C)N1CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1)C(=O)O.
What is the InChIKey of 3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid?
The InChIKey is XZNMHGYFNJGHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF4N4O4/c1-14(24(36)37)7-18-13-38-12-15(2)33(18)11-22(35)32-6-5-19-21(10-32)34(31-23(19)25(28,29)30)9-16-3-4-17(26)8-20(16)27/h3-4,8,14-15,18H,5-7,9-13H2,1-2H3,(H,36,37).
What are the key properties of 3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid?
3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid has a molecular weight of 560.98 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-5-methylmorpholin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 144973685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).