methyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate

C22H24F4N4O3 — CID 118561554

IUPACmethyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate
SMILESCOC(=O)CC1CN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C22H24F4N4O3/c1-33-20(32)8-15-9-28(10-15)13-19(31)29-7-6-17-18(12-29)30(27-21(17)22(24,25)26)11-14-2-4-16(23)5-3-14/h2-5,15H,6-13H2,1H3
InChIKeyWTJQJUMWUKIVGI-UHFFFAOYSA-N
MW468.45 g/mol
LogP2.47
Rot. Bonds6

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

methyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate (PubChem CID 118561554) has the molecular formula C22H24F4N4O3 and a molecular weight of 468.45 g/mol. Its IUPAC name is methyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate
PubChem CID118561554
Molecular FormulaC22H24F4N4O3
Molecular Weight468.45 g/mol
Exact Mass468.18
IUPAC Namemethyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate
SMILESCOC(=O)CC1CN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C22H24F4N4O3/c1-33-20(32)8-15-9-28(10-15)13-19(31)29-7-6-17-18(12-29)30(27-21(17)22(24,25)26)11-14-2-4-16(23)5-3-14/h2-5,15H,6-13H2,1H3
InChIKeyWTJQJUMWUKIVGI-UHFFFAOYSA-N
XLogP2.47
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate (CID 118561554) is methyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate is COC(=O)CC1CN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1.
What is the InChIKey of methyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate?
The InChIKey is WTJQJUMWUKIVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4O3/c1-33-20(32)8-15-9-28(10-15)13-19(31)29-7-6-17-18(12-29)30(27-21(17)22(24,25)26)11-14-2-4-16(23)5-3-14/h2-5,15H,6-13H2,1H3.
What are the key properties of methyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate?
methyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate has a molecular weight of 468.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate is sourced from PubChem (CID 118561554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).