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

C22H24F4N4O3 — CID 118561241

IUPAC2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C22H24F4N4O3/c23-16-3-1-14(2-4-16)11-30-18-12-29(8-6-17(18)21(27-30)22(24,25)26)19(31)13-28-7-5-15(10-28)9-20(32)33/h1-4,15H,5-13H2,(H,32,33)
InChIKeyMBRHDADDYMQCMG-UHFFFAOYSA-N
MW468.45 g/mol
LogP2.77
Rot. Bonds6

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

2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid (PubChem CID 118561241) has the molecular formula C22H24F4N4O3 and a molecular weight of 468.45 g/mol. Its IUPAC name is 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid
PubChem CID118561241
Molecular FormulaC22H24F4N4O3
Molecular Weight468.45 g/mol
Exact Mass468.18
IUPAC Name2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C22H24F4N4O3/c23-16-3-1-14(2-4-16)11-30-18-12-29(8-6-17(18)21(27-30)22(24,25)26)19(31)13-28-7-5-15(10-28)9-20(32)33/h1-4,15H,5-13H2,(H,32,33)
InChIKeyMBRHDADDYMQCMG-UHFFFAOYSA-N
XLogP2.77
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid (CID 118561241) is 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1.
What is the InChIKey of 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is MBRHDADDYMQCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4O3/c23-16-3-1-14(2-4-16)11-30-18-12-29(8-6-17(18)21(27-30)22(24,25)26)19(31)13-28-7-5-15(10-28)9-20(32)33/h1-4,15H,5-13H2,(H,32,33).
What are the key properties of 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid?
2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 468.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118561241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).